(S)-Benzyl 2-(ethylcarbamoyl)pyrrolidine-1-carboxylate
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Basic information
- CAS
55446-81-6- Standard SMILES
CCNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1- InChIKey
ZLWMCCBMPOWJAY-ZDUSSCGKSA-N- Molecular formula
- C15H20N2O3
- Average molar mass
- 276.33 g/mol
- Monoisotopic mass
- 276.1473925
Names & identifiers
- Preferred name
- (S)-Benzyl 2-(ethylcarbamoyl)pyrrolidine-1-carboxylate
- IUPAC
- benzyl (2S)-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate
- English name
- N-BENZYLOXYCARBONYL-N'-ETHYL-L-PROLINAMIDE
- Molecular formula
- C15H20N2O3
- Molecular weight
- 276.33
Names & synonyms
55446-81-6(S)-Benzyl 2-(ethylcarbamoyl)pyrrolidine-1-carboxylatebenzyloxycarbonyl proline ethylamideSCHEMBL9564581SCHEMBL10952307ZLWMCCBMPOWJAY-ZDUSSCGKSA-NBenzyl (S)-2-(ethylcarbamoyl)pyrrolidine-1-carboxylateZ-Pro-NHEtBenzyloxycarbonylproline ethyl amideN-Benzyloxycarbonyl-N'-Ethyl-L-Prolinamide(S)-2-[(Ethylamino)carbonyl]-1-pyrrolidinecarboxylic acid phenylmethyl ester1-Pyrrolidinecarboxylic acid, 2-[(ethylamino)carbonyl]-, phenylmethyl ester, (S)- (9CI)
Database identifiers
- CAS
55446-81-6- PubChem CID
- 685185
- Nikkaji
- J3.782.565D
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 340
Physicochemical properties
- Melting point
- 103 · 103-104 °C
- Boiling point
- 480.646 · 480.646±44.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.178 · 1.178±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 15.521 · 15.521±0.20(predicted)
- InChI
- InChI=1S/C15H20N2O3/c1-2-16-14(18)13-9-6-10-17(13)15(19)20-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,18)/t13-/m0/s1
- InChIKey
- ZLWMCCBMPOWJAY-ZDUSSCGKSA-N
- SMILES
- N1(C(OCC2=CC=CC=C2)=O)CCC[C@H]1C(NCC)=O
Chemistry & industry
Applications
Usesn-benzyloxycarbonyl-n'-ethyl-l-prolinamide is used in pharmaceutical synthesis and experimental research.
Related reactions
1 records
Compound notes
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