benzyl (2S)-2-{[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidine-1-carboxylate

• ChemBase ID: 293744
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: O=C(N1[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)CCC1)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C20H28N2O5/c1-14(2)12-16(19(24)26-3)21-18(23)17-10-7-11-22(17)20(25)27-13-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,7,10-13H2,1-3H3,(H,21,23)/t16-,17-/m0/s1
• InChIKey: NCECLGUVJMKAPA-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-{[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S)-2-{[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidine-1-carboxylate
• Synonyms: (S)-Benzyl 2-(((S)-1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 2873-37-2
• PubChem SID: 180679275
• PubChem CID: 9976822

CALCULATED PROPERTIES

• Acid pKa: 12.26841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7200503
• LogD (pH = 7.4): 2.720045
• Log P: 2.7200503
• Molar Refractivity: 99.6065 cm^3
• Polarizability: 39.287388 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%