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

• ChemBase ID: 236057
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: C(=O)(NC1C(C(=O)O)CCCCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCCCCC1C(=O)O
• InChI: InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10(11)12(16)17/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: XCJDZYKLPCSUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}cyclooctane-1-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]cyclooctane-1-carboxylic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}cyclooctane-1-carboxylic acid

Database IDs

• MDL Number: MFCD22369806
• PubChem SID: 164291967
• PubChem CID: 53396790

CALCULATED PROPERTIES

• Acid pKa: 4.6243305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0047054
• LogD (pH = 7.4): 0.22781196
• Log P: 2.9336984
• Molar Refractivity: 71.0939 cm^3
• Polarizability: 28.24244 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.455

Product Information

• Purity: 95%