tert-butyl N-[(3S)-2-oxopiperidin-3-yl]carbamate

• ChemBase ID: 286784
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: O=C(OC(C)(C)C)N[C@@H]1C(=O)NCCC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCCNC1=O
• InChI: InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-7-5-4-6-11-8(7)13/h7H,4-6H2,1-3H3,(H,11,13)(H,12,14)/t7-/m0/s1
• InChIKey: SSBSATYPIISWFD-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S)-2-oxopiperidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S)-2-oxopiperidin-3-yl]carbamate
• Synonyms: tert-Butyl (S)-2-oxopiperidin-3-ylcarbamate

Database IDs

• CAS Number: 92235-39-7
• PubChem SID: 180672315
• PubChem CID: 124787

CALCULATED PROPERTIES

• Acid pKa: 13.553131
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.37910903
• LogD (pH = 7.4): 0.37910876
• Log P: 0.37910903
• Molar Refractivity: 54.8816 cm^3
• Polarizability: 21.589672 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%