tert-butyl N-[(3-aminocyclobutyl)methyl]carbamate

• ChemBase ID: 248457
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(NCC1CC(C1)N)OC(C)(C)C
• Canonical SMILES: NC1CC(C1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(11)5-7/h7-8H,4-6,11H2,1-3H3,(H,12,13)
• InChIKey: OVVBOBKSGLYQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3-aminocyclobutyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3-aminocyclobutyl)methyl]carbamate
• Synonyms: tert-butyl N-[(3-aminocyclobutyl)methyl]carbamate

Database IDs

• MDL Number: MFCD20232875
• PubChem SID: 164304367
• PubChem CID: 66005791

CALCULATED PROPERTIES

• Acid pKa: 15.850944
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4178205
• LogD (pH = 7.4): -1.8134373
• Log P: 0.5981841
• Molar Refractivity: 54.6618 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.624

Product Information

• Purity: 95%