tert-butyl N-(6-oxopiperidin-3-yl)carbamate

• ChemBase ID: 63599
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C1(=O)NCC(CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCC(CN1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-7-4-5-8(13)11-6-7/h7H,4-6H2,1-3H3,(H,11,13)(H,12,14)
• InChIKey: KBNSUMIBERIFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-oxopiperidin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-oxopiperidin-3-yl)carbamate
• Synonyms: tert-Butyl 6-oxopiperidin-3-ylcarbamate; tert-butyl N-(6-oxopiperidin-3-yl)carbamate

Database IDs

• CAS Number: 1245646-80-3
• MDL Number: MFCD13195280
• PubChem SID: 162029338
• PubChem CID: 57415846

CALCULATED PROPERTIES

• Acid pKa: 14.267585
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.1752712
• LogD (pH = 7.4): 0.1752713
• Log P: 0.17527135
• Molar Refractivity: 54.7509 cm^3
• Polarizability: 21.589672 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.342

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%