ethyl 3-{[(2R)-1-benzoylpyrrolidin-2-yl]formamido}propanoate

• ChemBase ID: 186103
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: N1(C(=O)c2ccccc2)[C@@H](C(=O)NCCC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)[C@H]1CCCN1C(=O)c1ccccc1
• InChI: InChI=1S/C17H22N2O4/c1-2-23-15(20)10-11-18-16(21)14-9-6-12-19(14)17(22)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,21)/t14-/m1/s1
• InChIKey: KAJRIJYDLDLXHC-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[(2R)-1-benzoylpyrrolidin-2-yl]formamido}propanoate
• IUPAC Traditional name: ethyl 3-{[(2R)-1-benzoylpyrrolidin-2-yl]formamido}propanoate

Database IDs

• PubChem SID: 164242013
• PubChem CID: 6568432

CALCULATED PROPERTIES

• Acid pKa: 15.176732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0014067
• LogD (pH = 7.4): 1.0014068
• Log P: 1.0014068
• Molar Refractivity: 85.3213 cm^3
• Polarizability: 32.856617 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds