tert-butyl N-methyl-N-[(3S)-piperidin-3-yl]carbamate

• ChemBase ID: 68015
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(N([C@@H]1CNCCC1)C)OC(C)(C)C
• Canonical SMILES: O=C(N([C@H]1CCCNC1)C)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13(4)9-6-5-7-12-8-9/h9,12H,5-8H2,1-4H3/t9-/m0/s1
• InChIKey: RTXNDTNDOHQMTI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methyl-N-[(3S)-piperidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-methyl-N-[(3S)-piperidin-3-yl]carbamate
• Synonyms: (S)-tert-Butyl methyl(piperidin-3-yl)carbamate

Database IDs

• CAS Number: 309962-63-8
• MDL Number: MFCD09878597
• PubChem SID: 162033747
• PubChem CID: 28875358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9837354
• LogD (pH = 7.4): -0.9009672
• Log P: 1.1914757
• Molar Refractivity: 59.6241 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%