tert-butyl N-[(1S,2R)-2-(aminomethyl)cyclopropyl]carbamate

• ChemBase ID: 280339
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: [C@H]1([C@H](C1)CN)NC(=O)OC(C)(C)C
• Canonical SMILES: NC[C@H]1C[C@@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-6(7)5-10/h6-7H,4-5,10H2,1-3H3,(H,11,12)/t6-,7+/m1/s1
• InChIKey: CYNGHIIXUHRJOA-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S,2R)-2-(aminomethyl)cyclopropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S,2R)-2-(aminomethyl)cyclopropyl]carbamate
• Synonyms: tert-butyl (1S,2R)-2-(aminomethyl)cyclopropylcarbamate

Database IDs

• MDL Number: MFCD09800843
• PubChem SID: 180665870
• PubChem CID: 25324121

CALCULATED PROPERTIES

• Acid pKa: 15.162865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.813602
• LogD (pH = 7.4): -2.0928395
• Log P: 0.19517219
• Molar Refractivity: 49.962 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.961

Product Information

• Purity: 95%