tert-butyl N-[(2-oxocycloheptyl)methyl]carbamate

• ChemBase ID: 240832
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: C(=O)(NCC1C(=O)CCCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCCCCC1=O
• InChI: InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-9-10-7-5-4-6-8-11(10)15/h10H,4-9H2,1-3H3,(H,14,16)
• InChIKey: JKPXTNAZYQNFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-oxocycloheptyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-oxocycloheptyl)methyl]carbamate
• Synonyms: tert-butyl N-[(2-oxocycloheptyl)methyl]carbamate

Database IDs

• MDL Number: MFCD22741180
• PubChem SID: 164296742
• PubChem CID: 71756643

CALCULATED PROPERTIES

• Acid pKa: 15.378019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5801938
• LogD (pH = 7.4): 2.5801935
• Log P: 2.5801938
• Molar Refractivity: 65.7281 cm^3
• Polarizability: 25.933228 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.634

Product Information

• Purity: 95%