tert-butyl N-(2-oxobutyl)carbamate

• ChemBase ID: 292637
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: CCC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO3/c1-5-7(11)6-10-8(12)13-9(2,3)4/h5-6H2,1-4H3,(H,10,12)
• InChIKey: ZXEPSVDICKINTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-oxobutyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-oxobutyl)carbamate
• Synonyms: tert-Butyl (2-oxobutyl)carbamate

Database IDs

• CAS Number: 400045-86-5
• PubChem SID: 180678168
• PubChem CID: 21479394

CALCULATED PROPERTIES

• Acid pKa: 14.0465145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3747832
• LogD (pH = 7.4): 1.3747832
• Log P: 1.3747832
• Molar Refractivity: 49.0544 cm^3
• Polarizability: 19.316612 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%