tert-butyl N-(3-oxopropyl)carbamate

• ChemBase ID: 241209
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(OC(C)(C)C)NCCC=O
• Canonical SMILES: O=CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H15NO3/c1-8(2,3)12-7(11)9-5-4-6-10/h6H,4-5H2,1-3H3,(H,9,11)
• InChIKey: MLDSDVASYUUDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-oxopropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-oxopropyl)carbamate
• Synonyms: tert-butyl N-(3-oxopropyl)carbamate; tert-butyl (3-oxopropyl)carbamate; (3-OXO-PROPYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 58885-60-2
• MDL Number: MFCD08059952
• PubChem SID: 164297119
• PubChem CID: 10910051

CALCULATED PROPERTIES

• Acid pKa: 15.30272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4230183
• LogD (pH = 7.4): 0.4230183
• Log P: 0.4230183
• Molar Refractivity: 44.6504 cm^3
• Polarizability: 17.487404 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.912

Product Information

• Purity: 95%; 98%