tert-butyl N-[1-(propan-2-yl)piperidin-4-yl]carbamate

• ChemBase ID: 292110
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: O=C(OC(C)(C)C)NC1CCN(C(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C13H26N2O2/c1-10(2)15-8-6-11(7-9-15)14-12(16)17-13(3,4)5/h10-11H,6-9H2,1-5H3,(H,14,16)
• InChIKey: SYXBLASQKPONBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(propan-2-yl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-(1-isopropylpiperidin-4-yl)carbamate
• Synonyms: tert-Butyl (1-isopropylpiperidin-4-yl)carbamate

Database IDs

• CAS Number: 534595-37-4
• MDL Number: MFCD09028114
• PubChem SID: 180677641
• PubChem CID: 20801240

CALCULATED PROPERTIES

• Acid pKa: 15.419177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5168852
• LogD (pH = 7.4): 0.09186756
• Log P: 1.6668277
• Molar Refractivity: 69.4103 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%