3-[(tert-butoxy)carbonyl]spiro[indene-1,4'-piperidine]-1'-carboxylic acid

• ChemBase ID: 798248
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: C1=C(c2c(C31CCN(CC3)C(=O)O)cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)N1CCC2(CC1)C=C(c1c2cccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO4/c1-18(2,3)24-16(21)14-12-19(15-7-5-4-6-13(14)15)8-10-20(11-9-19)17(22)23/h4-7,12H,8-11H2,1-3H3,(H,22,23)
• InChIKey: DDKJFKCKDCIJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butoxy)carbonyl]spiro[indene-1,4'-piperidine]-1'-carboxylic acid
• IUPAC Traditional name: 3-(tert-butoxycarbonyl)spiro[indene-1,4'-piperidine]-1'-carboxylic acid
• Synonyms: SPIRO[1H-INDENE-1,4'-PIPERIDINE]-1',3-DICARBOXYLIC ACID, 1,1-DIMETHYL ETHYL ESTER

Database IDs

• CAS Number: 209128-15-4

CALCULATED PROPERTIES

• Acid pKa: 3.6875226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3455846
• LogD (pH = 7.4): -0.15401195
• Log P: 3.1564453
• Molar Refractivity: 91.304 cm^3
• Polarizability: 35.052177 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%