benzyl 2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

• ChemBase ID: 181335
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: N1(C(C(=O)N2[C@H](C(=O)N)CCC2)CCC1=O)C(=O)OCc1ccccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)C1CCC(=O)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H21N3O5/c19-16(23)13-7-4-10-20(13)17(24)14-8-9-15(22)21(14)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H2,19,23)/t13-,14?/m0/s1
• InChIKey: WENMCEKQYRVKNH-LSLKUGRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164237245
• PubChem CID: 16395180

CALCULATED PROPERTIES

• Acid pKa: 15.434925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37190682
• LogD (pH = 7.4): 0.37190682
• Log P: 0.37190682
• Molar Refractivity: 90.6986 cm^3
• Polarizability: 35.452103 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds