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

• ChemBase ID: 804793
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: [C@@H]1([C@H](CCCCCC1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCCCCC[C@H]1C(=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)/t10-,11+/m1/s1
• InChIKey: XCJDZYKLPCSUNZ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclooctane-1-carboxylic acid
• IUPAC Traditional name: rel-(1R,2S)-2-[(tert-butoxycarbonyl)amino]cyclooctane-1-carboxylic acid
• Synonyms: CIS-2-TERT-BUTOXYCARBONYLAMINO-CYCLOOCTANECARBOXYLIC ACID

Database IDs

• CAS Number: 1013980-15-8

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

Product Information

• Purity: 98%