tert-butyl N-(4-aminobutan-2-yl)carbamate

• ChemBase ID: 810394
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: N(C(=O)OC(C)(C)C)C(CCN)C
• Canonical SMILES: NCCC(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H20N2O2/c1-7(5-6-10)11-8(12)13-9(2,3)4/h7H,5-6,10H2,1-4H3,(H,11,12)
• InChIKey: JOFFSNZHLGGAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-aminobutan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-aminobutan-2-yl)carbamate
• Synonyms: (3-AMINO-1-METHYL-PROPYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 176982-57-3

CALCULATED PROPERTIES

• Acid pKa: 15.577947
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.461894
• LogD (pH = 7.4): -1.7315905
• Log P: 0.5461895
• Molar Refractivity: 52.0258 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%