tert-butyl N-{9-azabicyclo[3.3.1]nonan-3-ylmethyl}carbamate

• ChemBase ID: 281576
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: C(=O)(NCC1CC2NC(C1)CCC2)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CC2CCCC(C1)N2
• InChI: InChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)15-9-10-7-11-5-4-6-12(8-10)16-11/h10-12,16H,4-9H2,1-3H3,(H,15,17)
• InChIKey: XAILJKCJTUISLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{9-azabicyclo[3.3.1]nonan-3-ylmethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{9-azabicyclo[3.3.1]nonan-3-ylmethyl}carbamate
• Synonyms: tert-butyl N-{9-azabicyclo[3.3.1]nonan-3-ylmethyl}carbamate

Database IDs

• MDL Number: MFCD13196385
• PubChem SID: 180667107
• PubChem CID: 45792692

CALCULATED PROPERTIES

• Acid pKa: 15.8785925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2823172
• LogD (pH = 7.4): -0.64710855
• Log P: 1.9408977
• Molar Refractivity: 71.2486 cm^3
• Polarizability: 28.48516 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.183

Product Information

• Purity: 95%