tert-butyl N-{9-azabicyclo[5.3.1]undecan-11-yl}carbamate

• ChemBase ID: 281444
• Molecular Formular: C15H28N2O2
• Molecular Mass: 268.39502
• Monoisotopic Mass: 268.21507815
• SMILES: C(=O)(NC1C2CNCC1CCCCC2)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1C2CNCC1CCCCC2
• InChI: InChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)17-13-11-7-5-4-6-8-12(13)10-16-9-11/h11-13,16H,4-10H2,1-3H3,(H,17,18)
• InChIKey: VYNXWQZNYAXFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{9-azabicyclo[5.3.1]undecan-11-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{9-azabicyclo[5.3.1]undecan-11-yl}carbamate
• Synonyms: tert-butyl 9-azabicyclo[5.3.1]undec-11-ylcarbamate

Database IDs

• MDL Number: MFCD19442680
• PubChem SID: 180666975
• PubChem CID: 45792597

CALCULATED PROPERTIES

• Acid pKa: 15.164119
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.89201117
• LogD (pH = 7.4): -0.42116535
• Log P: 2.3390238
• Molar Refractivity: 75.7818 cm^3
• Polarizability: 30.32565 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.75

Product Information

• Purity: 95%