1-{[(tert-butoxy)carbonyl]amino}cycloheptane-1-carboxylic acid

• ChemBase ID: 79807
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: N(C1(CCCCCC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCCCCC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-13(10(15)16)8-6-4-5-7-9-13/h4-9H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: JCLYWYJWZJDMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}cycloheptane-1-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]cycloheptane-1-carboxylic acid
• Synonyms: 1-Aminocycloheptanecarboxylic acid, N-BOC protected; 1-(tert-butoxycarbonylamino)cycloheptanecarboxylic acid

Database IDs

• CAS Number: 199330-56-8
• MDL Number: MFCD03426130
• PubChem SID: 162044570
• PubChem CID: 1512490

CALCULATED PROPERTIES

• Acid pKa: 4.1196046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4215617
• LogD (pH = 7.4): -0.26990476
• Log P: 2.8166082
• Molar Refractivity: 66.5314 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%