tert-butyl N-(5-oxoheptyl)carbamate

• ChemBase ID: 176102
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: CCC(=O)CCCCNC(=O)OC(C)(C)C
• Canonical SMILES: CCC(=O)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-5-10(14)8-6-7-9-13-11(15)16-12(2,3)4/h5-9H2,1-4H3,(H,13,15)
• InChIKey: WFWIHTHLABTJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-oxoheptyl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-oxoheptyl)carbamate
• Synonyms: 5-Oxoheptyl-carbamic Acid tert-Butyl Ester

Database IDs

• PubChem SID: 164232012
• PubChem CID: 71751401

CALCULATED PROPERTIES

• Acid pKa: 15.961513
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3450258
• LogD (pH = 7.4): 2.3450258
• Log P: 2.3450258
• Molar Refractivity: 63.1098 cm^3
• Polarizability: 24.81783 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Pale Yellow Oil