tert-butyl N-(2-oxopropyl)carbamate

• ChemBase ID: 67316
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(NCC(=O)C)OC(C)(C)C
• Canonical SMILES: CC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H15NO3/c1-6(10)5-9-7(11)12-8(2,3)4/h5H2,1-4H3,(H,9,11)
• InChIKey: OZGMUQGCAFEQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-oxopropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-oxopropyl)carbamate
• Synonyms: tert-Butyl (2-oxopropyl)carbamate; (2-Oxopropyl)carbamic acid tert-butyl ester

Database IDs

• CAS Number: 170384-29-9
• MDL Number: MFCD10698678
• PubChem SID: 162033052
• PubChem CID: 357955

CALCULATED PROPERTIES

• Acid pKa: 13.969439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6742473
• LogD (pH = 7.4): 0.67424726
• Log P: 0.6742473
• Molar Refractivity: 44.4275 cm^3
• Polarizability: 17.487404 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%