benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate

• ChemBase ID: 804083
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N(C(=O)OCc1ccccc1)[C@H]1CCC(=O)NC1=O
• Canonical SMILES: O=C(N[C@H]1CCC(=O)NC1=O)OCc1ccccc1
• InChI: InChI=1S/C13H14N2O4/c16-11-7-6-10(12(17)15-11)14-13(18)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,18)(H,15,16,17)/t10-/m0/s1
• InChIKey: JJFWWAGUYKLJRN-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate
• Synonyms: (S)-(2,6-DIOXO-PIPERIDIN-3-YL)-CARBAMIC ACID BENZYL ESTER

Database IDs

• CAS Number: 22785-43-9

CALCULATED PROPERTIES

• Acid pKa: 11.6050625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6357599
• LogD (pH = 7.4): 0.63573354
• Log P: 0.63576025
• Molar Refractivity: 65.7121 cm^3
• Polarizability: 25.73729 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%