tert-butyl 5-oxoazocane-1-carboxylate

• ChemBase ID: 238268
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C(=O)(N1CCCC(=O)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(=O)CCC1)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-8-4-6-10(14)7-5-9-13/h4-9H2,1-3H3
• InChIKey: OHBOOHCNAFIGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-oxoazocane-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-oxoazocane-1-carboxylate
• Synonyms: tert-butyl 5-oxoazocane-1-carboxylate

Database IDs

• MDL Number: MFCD22391981
• PubChem SID: 164294178
• PubChem CID: 53348618

CALCULATED PROPERTIES

• Acid pKa: 19.44245
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6506003
• LogD (pH = 7.4): 1.6506003
• Log P: 1.6506003
• Molar Refractivity: 61.6739 cm^3
• Polarizability: 24.098007 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.497

Product Information

• Purity: 95%