Basic information
- CAS
50888-84-1- Standard SMILES
O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1- InChIKey
VJDNUCLKCQKXMM-HNNXBMFYSA-N- Molecular formula
- C17H22N2O3
- Average molar mass
- 302.37 g/mol
- Monoisotopic mass
- 302.16304256
Names & identifiers
- Preferred name
- Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
- IUPAC
- benzyl (2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
- English name
- Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
- Molecular formula
- C17H22N2O3
- Molecular weight
- 302.37
Names & synonyms
Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylateRefChem:566547621-208-350888-84-1(S)-benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylatebenzyl (2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylateMFCD00799477CHEMBL1088406SCHEMBL6384850DTXSID60350871BDBM50316820AKOS015891421
Show more names
Benzyl (SS)-(?)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate1-Pyrrolidinecarboxylic acid, 2-(1-pyrrolidinylcarbonyl)-, phenylmethyl ester, (2S)-
AS-71480CS-0156227ST51038407D85676F689989phenylmethyl (2S)-2-(pyrrolidinylcarbonyl)pyrrolidinecarboxylateBenzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate, 97%
Database identifiers
- CAS
50888-84-1- PubChem CID
- 688304
- DTXSID
DTXSID60350871
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 49.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 401
Physicochemical properties
- Melting point
- 132 · 132-135 °C (lit.)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- solid
- optical activity
- 24 · [α]24/D 14°, c = 1.6 in methanol
- InChI
- 1S/C17H22N2O3/c20-16(18-10-4-5-11-18)15-9-6-12-19(15)17(21)22-13-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2/t15-/m0/s1
- InChIKey
- VJDNUCLKCQKXMM-HNNXBMFYSA-N
- SMILES
- O=C(OCc1ccccc1)N2CCC[C@H]2C(=O)N3CCCC3
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesBenzyl (S)-()-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate can be used as an intermediate in the preparation of:An organocatalyst, which is used in the Michael addition of cyclic ketones.Hydrazone-basedchiral auxiliary, which is used to prepare chiral ketones.
Upstream & downstream products
Upstream raw materials
Suppliers24 total
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海恩诺生物科技有限公司+86 (21) 6435-5022
天津希恩思生化科技有限公司400 638 7771 · [email protected]
安徽实特医药科技有限公司086-21-50829787 13621628489 · [email protected]
上海智存生物科技有限公司 (上海图芃生物科技有限公司）13761914825
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
上海瑞诗化工有限公司86-021-54933292 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…