methyl (2S)-3-phenyl-2-[(pyrrolidine-1-carbonyl)amino]propanoate

• ChemBase ID: 120317
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: C(=O)(N[C@H](C(=O)OC)Cc1ccccc1)N1CCCC1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCC1
• InChI: InChI=1S/C15H20N2O3/c1-20-14(18)13(11-12-7-3-2-4-8-12)16-15(19)17-9-5-6-10-17/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,16,19)/t13-/m0/s1
• InChIKey: OBSFQYXHSAQXDY-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-phenyl-2-[(pyrrolidine-1-carbonyl)amino]propanoate
• IUPAC Traditional name: methyl (2S)-3-phenyl-2-(pyrrolidine-1-carbonylamino)propanoate
• Synonyms: (S)-methyl 3-phenyl-2-(pyrrolidine-1-carboxamido)propanoate

Database IDs

• PubChem SID: 162214670
• PubChem CID: 944015

CALCULATED PROPERTIES

• Acid pKa: 14.823973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5619597
• LogD (pH = 7.4): 1.5619597
• Log P: 1.5619597
• Molar Refractivity: 75.3403 cm^3
• Polarizability: 29.294043 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds