tert-butyl N-(piperidin-3-ylmethyl)-N-(propan-2-yl)carbamate

• ChemBase ID: 259933
• Molecular Formular: C14H28N2O2
• Molecular Mass: 256.38432
• Monoisotopic Mass: 256.21507815
• SMILES: C(=O)(N(CC1CNCCC1)C(C)C)OC(C)(C)C
• Canonical SMILES: CC(N(C(=O)OC(C)(C)C)CC1CCCNC1)C
• InChI: InChI=1S/C14H28N2O2/c1-11(2)16(13(17)18-14(3,4)5)10-12-7-6-8-15-9-12/h11-12,15H,6-10H2,1-5H3
• InChIKey: WPTKXKVPJIWJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(piperidin-3-ylmethyl)-N-(propan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-isopropyl-N-(piperidin-3-ylmethyl)carbamate
• Synonyms: tert-butyl N-(piperidin-3-ylmethyl)-N-(propan-2-yl)carbamate

Database IDs

• MDL Number: MFCD12197076
• PubChem SID: 164315843
• PubChem CID: 45791467

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2182761
• LogD (pH = 7.4): -0.67329395
• Log P: 2.0096133
• Molar Refractivity: 73.7315 cm^3
• Polarizability: 29.212204 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.744

Product Information

• Purity: 95%