tert-butyl 2-(2-oxopropyl)azepane-1-carboxylate

• ChemBase ID: 286606
• Molecular Formular: C14H25NO3
• Molecular Mass: 255.3532
• Monoisotopic Mass: 255.18344367
• SMILES: C(=O)(N1C(CC(=O)C)CCCCC1)OC(C)(C)C
• Canonical SMILES: CC(=O)CC1CCCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H25NO3/c1-11(16)10-12-8-6-5-7-9-15(12)13(17)18-14(2,3)4/h12H,5-10H2,1-4H3
• InChIKey: NLHIPSZYECZQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-oxopropyl)azepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(2-oxopropyl)azepane-1-carboxylate
• Synonyms: tert-butyl 2-(2-oxopropyl)azepane-1-carboxylate

Database IDs

• MDL Number: MFCD21949816
• PubChem SID: 180672137
• PubChem CID: 68532714

CALCULATED PROPERTIES

• Acid pKa: 19.19087
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.489638
• LogD (pH = 7.4): 2.489638
• Log P: 2.489638
• Molar Refractivity: 70.4368 cm^3
• Polarizability: 27.7698 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.387

Product Information

• Purity: 95%