(2S,3aS,7aS)-1-[(tert-butoxy)carbonyl]-octahydro-1H-indole-2-carboxylic acid

• ChemBase ID: 797671
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: [C@H]1(C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)OC(C)(C)C)CCCC2
• InChI: InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10-,11-/m0/s1
• InChIKey: POJYGQHOQQDGQZ-DCAQKATOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3aS,7aS)-1-[(tert-butoxy)carbonyl]-octahydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: (2S,3aS,7aS)-1-(tert-butoxycarbonyl)-octahydroindole-2-carboxylic acid
• Synonyms: (2S,3aS,7aS)-1-(tert-Butoxycarbonyl)octahydro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 109523-13-9

CALCULATED PROPERTIES

• Acid pKa: 4.092114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0496936
• LogD (pH = 7.4): -0.632915
• Log P: 2.4709647
• Molar Refractivity: 69.2726 cm^3
• Polarizability: 27.52776 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%