tert-butyl N-{3-azabicyclo[3.1.0]hexan-6-yl}carbamate

• ChemBase ID: 69397
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: C(=O)(NC1C2CNCC12)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1C2C1CNC2
• InChI: InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-8-6-4-11-5-7(6)8/h6-8,11H,4-5H2,1-3H3,(H,12,13)
• InChIKey: QIYOMZXJQAKHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{3-azabicyclo[3.1.0]hexan-6-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{3-azabicyclo[3.1.0]hexan-6-yl}carbamate
• Synonyms: tert-Butyl 3-azabicyclo[3.1.0]hexan-6-ylcarbamate

Database IDs

• CAS Number: 198211-38-0
• MDL Number: MFCD10698578
• PubChem SID: 162035123
• PubChem CID: 11148308

CALCULATED PROPERTIES

• Acid pKa: 14.9078
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1222308
• LogD (pH = 7.4): -2.905
• Log P: 0.1161806
• Molar Refractivity: 52.7768 cm^3
• Polarizability: 21.132917 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%