1-tert-butyl 3-ethyl 3-benzylpiperidine-1,3-dicarboxylate

• ChemBase ID: 44838
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: C1CC(CN(C1)C(=O)OC(C)(C)C)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H29NO4/c1-5-24-17(22)20(14-16-10-7-6-8-11-16)12-9-13-21(15-20)18(23)25-19(2,3)4/h6-8,10-11H,5,9,12-15H2,1-4H3
• InChIKey: ZTGGNYIHGLOCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-ethyl 3-benzylpiperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-ethyl 3-benzylpiperidine-1,3-dicarboxylate
• Synonyms: 3-Benzylpiperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester

Database IDs

• CAS Number: 170842-80-5
• MDL Number: MFCD11500859
• PubChem SID: 162049601
• PubChem CID: 19696502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9564216
• LogD (pH = 7.4): 3.9564216
• Log P: 3.9564216
• Molar Refractivity: 96.6311 cm^3
• Polarizability: 38.049126 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%