tert-butyl N-[1-(4-chloro-2-formylphenyl)piperidin-3-yl]carbamate

• ChemBase ID: 51488
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: N1(c2c(cc(cc2)Cl)C=O)CC(NC(=O)OC(C)(C)C)CCC1
• Canonical SMILES: O=Cc1cc(Cl)ccc1N1CCCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(22)19-14-5-4-8-20(10-14)15-7-6-13(18)9-12(15)11-21/h6-7,9,11,14H,4-5,8,10H2,1-3H3,(H,19,22)
• InChIKey: XTLAVSHUEBPITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(4-chloro-2-formylphenyl)piperidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(4-chloro-2-formylphenyl)piperidin-3-yl]carbamate
• Synonyms: tert-Butyl N-[1-(4-chloro-2-formylphenyl)-3-piperidinyl]carbamate

Database IDs

• MDL Number: MFCD16622783
• PubChem SID: 162056251
• PubChem CID: 51072005

CALCULATED PROPERTIES

• Acid pKa: 13.783021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5584345
• LogD (pH = 7.4): 3.5585136
• Log P: 3.5585148
• Molar Refractivity: 91.9094 cm^3
• Polarizability: 34.83957 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%