tert-butyl octahydro-1H-indole-2-carboxylate

• ChemBase ID: 813046
• Molecular Formular: C13H23NO2
• Molecular Mass: 225.32722
• Monoisotopic Mass: 225.17287898
• SMILES: C1(CC2CCCCC2N1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C1CC2C(N1)CCCC2)OC(C)(C)C
• InChI: InChI=1S/C13H23NO2/c1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11/h9-11,14H,4-8H2,1-3H3
• InChIKey: OCFZHGWTHXLDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl octahydro-1H-indole-2-carboxylate
• IUPAC Traditional name: tert-butyl octahydro-1H-indole-2-carboxylate
• Synonyms: OCTAHYDRO-INDOLE-2-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 108395-21-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12727822
• LogD (pH = 7.4): 1.8385627
• Log P: 2.3876252
• Molar Refractivity: 62.8522 cm^3
• Polarizability: 25.505747 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%