benzyl 1,2-dihydrospiro[indole-3,4'-piperidine]-1-carboxylate hydrochloride

• ChemBase ID: 53190
• Molecular Formular: C20H23ClN2O2
• Molecular Mass: 358.86182
• Monoisotopic Mass: 358.14480567
• SMILES: C1CNCCC21CN(c1c2cccc1)C(=O)OCc1ccccc1.Cl
• Canonical SMILES: O=C(N1CC2(c3c1cccc3)CCNCC2)OCc1ccccc1.Cl
• InChI: InChI=1S/C20H22N2O2.ClH/c23-19(24-14-16-6-2-1-3-7-16)22-15-20(10-12-21-13-11-20)17-8-4-5-9-18(17)22;/h1-9,21H,10-15H2;1H
• InChIKey: RYRYYTKTCIUNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 1,2-dihydrospiro[indole-3,4'-piperidine]-1-carboxylate hydrochloride
• IUPAC Traditional name: benzyl 2H-spiro[indole-3,4'-piperidine]-1-carboxylate hydrochloride
• Synonyms: Benzyl spiro[indoline-3,4'-piperidine]-1-carboxylate hydrochloride; 1-N-Cbz-1,2-Dihydro-1'H-spiro[indole-3,4'-piperidine] hydrochloride

Database IDs

• CAS Number: 159635-46-8
• MDL Number: MFCD15071125
• PubChem SID: 162057953
• PubChem CID: 19030515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15609373
• LogD (pH = 7.4): 0.56355643
• Log P: 3.0617044
• Molar Refractivity: 93.6826 cm^3
• Polarizability: 36.608906 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%