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

• ChemBase ID: 804792
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: [C@@H]1([C@H](CCCCC1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCCCC[C@H]1C(=O)O
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9(10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m1/s1
• InChIKey: JSQOFHUYZLCVGB-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.5749736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5164127
• LogD (pH = 7.4): -0.2582717
• Log P: 2.4891298
• Molar Refractivity: 66.4929 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%