tert-butyl N-[(2-aminocyclopentyl)methyl]carbamate

• ChemBase ID: 282374
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(NCC1C(N)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCCC1N
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-8-5-4-6-9(8)12/h8-9H,4-7,12H2,1-3H3,(H,13,14)
• InChIKey: GTBJUDHXQLLKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-aminocyclopentyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-aminocyclopentyl)methyl]carbamate
• Synonyms: tert-butyl N-[(2-aminocyclopentyl)methyl]carbamate

Database IDs

• MDL Number: MFCD17977238
• PubChem SID: 180667905
• PubChem CID: 50986497

CALCULATED PROPERTIES

• Acid pKa: 15.83027
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9359449
• LogD (pH = 7.4): -1.4195595
• Log P: 1.0843096
• Molar Refractivity: 59.164 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 1.849

Product Information

• Purity: 95%