Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
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Basic information
- CAS
51535-00-3- Standard SMILES
COC(=O)C1CC(=O)N(Cc2ccccc2)C1- InChIKey
WTRWSSDZHQOPJI-UHFFFAOYSA-N- Molecular formula
- C13H15NO3
- Average molar mass
- 233.26 g/mol
- Monoisotopic mass
- 233.10519334
Names & identifiers
- Preferred name
- Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
- IUPAC
- methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
- English name
- METHYL 1-BENZYL-5-OXO-3-PYRROLIDINECARBOXYLATE
- Molecular formula
- C13H15NO3
- Molecular weight
- 233.26
Names & synonyms
Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate51535-00-3Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylateEINECS 257-257-9DTXSID501248434NSC 176916RefChem:812686DTXCID10893162257-257-951523-00-31-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid methyl esterMFCD00003196
Show more names
Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate 97%Methyl 1-benzyl-5-oxo-3-pyrrolidine-carboxylate,98%Methyl 5-oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylate1-Benzyl-5-oxo-3-pyrrolidinecarboxylic acid methyl esterN-Benzyl-5-oxopyrrolidine-3-carboxylic acid methyl esterMethyl 1-benzyl-5-oxopyrrolidine-3-carboxylate - [M13556]5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid methyl ester
Methyl 1-benzyl-5-oxo-pyrrolidine-3-carboxylate3-Pyrrolidinecarboxylic acid, 5-oxo-1-(phenylmethyl)-, methyl estermethyl 5-oxo-1-benzylpyrrolidine-3-carboxylateMFCD09261309methyl 1-benzyl-5-oxo-3-pyrrolidine-carboxylateNSC176916Methyl(R)-1-benzyl-5-oxopyrrolidine-3-carboxylateBionet2_000906
Database identifiers
- CAS
51535-00-3- PubChem CID
- 98909
- DTXSID
DTXSID501248434- ChEMBL
CHEMBL1606750- EC Number
- 257-257-9
- Nikkaji
- J236.176K
Properties
Computed structural propertiesFilling in
- XLogP
- 0.8
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 297
Experimental & physicochemical properties
Solubility>35 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 63 · 63-66 °C (lit.)
- Boiling point
- 375.51 °C · 375.51°C (rough estimate)
- Density
- 1.1475 · 1.1475 (rough estimate)
- refractive index
- 1.531 · 1.5310 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- -1.82 · -1.82±0.40(Predicted)
- form
- Powder
- color
- White to slightly yellow
- InChI
- InChI=1S/C13H15NO3/c1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
- InChIKey
- WTRWSSDZHQOPJI-UHFFFAOYSA-N
- SMILES
- N1(CC2=CC=CC=C2)C(=O)CC(C(OC)=O)C1
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS09
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H400
- Precautionary statements
- 501 · P501-P273-P270-P264-P280-P302+P352-P391-P362+P364-P332+P313-P301+P312+P330-P305+P351+P338+P310
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 24 · 24/25-60-37-26
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29337900 · 29337900
- Storage Class
- 13 · 13 - Non Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29337900
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS09
- safety_code
- 24/25-60-37-26
- hazard_class
- IRRITANT
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H318-H400
- Precautionary statements
- P501-P273-P270-P264-P280-P302+P352-P391-P362+P364-P332+P313-P301+P312+P330-P305+P351+P338+P310
Chemistry & industry
Applications
UsesEnantiomeric separation of methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate has been achieved using methylchlorophenyl carbamate of cellulose and of amylose as polysaccharide chiral stationary phases by HPLC.
General DescriptionEnantiomeric separation of methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate has been achieved using methylchlorophenyl carbamate of cellulose and of amylose as polysaccharide chiral stationary phases by HPLC.
Upstream & downstream products
Downstream products
Related reactions
53 records
Compound notes
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