2-[(tert-butoxy)carbonyl]-octahydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 277879
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: N1(C(=O)OC(C)(C)C)CC2C(C(=O)O)CCCC2C1
• Canonical SMILES: O=C(N1CC2C(C1)C(CCC2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-7-9-5-4-6-10(12(16)17)11(9)8-15/h9-11H,4-8H2,1-3H3,(H,16,17)
• InChIKey: WYOZADCWRIFDFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-octahydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-octahydroisoindole-4-carboxylic acid
• Synonyms: 2-[(tert-butoxy)carbonyl]-octahydro-1H-isoindole-4-carboxylic acid

Database IDs

• MDL Number: MFCD19686561
• PubChem SID: 164333789
• PubChem CID: 54594785

CALCULATED PROPERTIES

• Acid pKa: 4.5186214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8509438
• LogD (pH = 7.4): -0.91964906
• Log P: 1.8742137
• Molar Refractivity: 69.8124 cm^3
• Polarizability: 27.52776 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.677

Product Information

• Purity: 95%