(2S)-3-phenyl-2-(pyrrolidin-2-ylformamido)propanamide

• ChemBase ID: 184027
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccccc1)C1NCCC1
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCN1
• InChI: InChI=1S/C14H19N3O2/c15-13(18)12(9-10-5-2-1-3-6-10)17-14(19)11-7-4-8-16-11/h1-3,5-6,11-12,16H,4,7-9H2,(H2,15,18)(H,17,19)/t11?,12-/m0/s1
• InChIKey: QWKXKQOEFDFKMB-KIYNQFGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-(pyrrolidin-2-ylformamido)propanamide
• IUPAC Traditional name: (2S)-3-phenyl-2-(pyrrolidin-2-ylformamido)propanamide

Database IDs

• PubChem SID: 164239937
• PubChem CID: 16395864

CALCULATED PROPERTIES

• Acid pKa: 12.625417
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.957323
• LogD (pH = 7.4): -1.8629197
• Log P: 0.21572335
• Molar Refractivity: 71.8029 cm^3
• Polarizability: 28.27684 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds