2-[(3S,4S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid

• ChemBase ID: 183714
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: N1(C(=O)[C@H]([C@@H](C1C)C(=O)C)CC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C[C@H]1[C@H](C(=O)C)C(N(C1=O)Cc1ccccc1)C
• InChI: InChI=1S/C16H19NO4/c1-10-15(11(2)18)13(8-14(19)20)16(21)17(10)9-12-6-4-3-5-7-12/h3-7,10,13,15H,8-9H2,1-2H3,(H,19,20)/t10?,13-,15-/m0/s1
• InChIKey: CXEKPZZKASLLDM-PMTAXLFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid
• IUPAC Traditional name: [(3S,4S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid

Database IDs

• PubChem SID: 164239624
• PubChem CID: 16395779

CALCULATED PROPERTIES

• Acid pKa: 4.3503575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.016859766
• LogD (pH = 7.4): -1.7650601
• Log P: 1.1607056
• Molar Refractivity: 76.6639 cm^3
• Polarizability: 29.834206 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds