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

• ChemBase ID: 246022
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C(=O)(NC(CC(=O)C)C)OC(C)(C)C
• Canonical SMILES: CC(NC(=O)OC(C)(C)C)CC(=O)C
• InChI: InChI=1S/C10H19NO3/c1-7(6-8(2)12)11-9(13)14-10(3,4)5/h7H,6H2,1-5H3,(H,11,13)
• InChIKey: LINWYTPTURMUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-oxopentan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-oxopentan-2-yl)carbamate
• Synonyms: tert-butyl N-(4-oxopentan-2-yl)carbamate

Database IDs

• MDL Number: MFCD23144199
• PubChem SID: 164301932
• PubChem CID: 45091969

CALCULATED PROPERTIES

• Acid pKa: 15.068918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3278351
• LogD (pH = 7.4): 1.3278351
• Log P: 1.3278351
• Molar Refractivity: 53.5457 cm^3
• Polarizability: 21.148417 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.43

Product Information

• Purity: 95%