tert-butyl 3-[(4-chlorophenyl)methyl]-3-formylpiperidine-1-carboxylate

• ChemBase ID: 43339
• Molecular Formular: C18H24ClNO3
• Molecular Mass: 337.84106
• Monoisotopic Mass: 337.14447131
• SMILES: C(=O)(N1CC(C=O)(Cc2ccc(Cl)cc2)CCC1)OC(C)(C)C
• Canonical SMILES: O=CC1(CCCN(C1)C(=O)OC(C)(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClNO3/c1-17(2,3)23-16(22)20-10-4-9-18(12-20,13-21)11-14-5-7-15(19)8-6-14/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: UONHSCPAZDKZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(4-chlorophenyl)methyl]-3-formylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(4-chlorophenyl)methyl]-3-formylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(4-chlorobenzyl)-3-formyltetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 3-(4-chlorobenzyl)-3-formyltetrahydro-1(2H)-pyridinecarboxylate; 3-(4-Chlorobenzyl)-3-formylpiperidine, N-BOC protected

Database IDs

• MDL Number: MFCD09607940
• PubChem SID: 162048102
• PubChem CID: 24213823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.899148
• LogD (pH = 7.4): 3.899148
• Log P: 3.899148
• Molar Refractivity: 90.9928 cm^3
• Polarizability: 35.54833 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%