Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate

HCID 98909CAS 51535-00-3
Substructure searchFind similar structures

Basic information

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 properties

XLogP
0.8
Topological polar surface area
46.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
17

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)

Safety & regulation

GHS classification

GHS Classification · 4 items

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

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

Suppliers50 total

广州理文科技有限公司18028686850 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Suzhou Victorypharm Co.,Ltd.+86-13916956214 · [email protected]

Related reactions

53 records
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Linked notes

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