tert-butyl 4-[2-methoxy-4-(methoxycarbonyl)phenoxymethyl]piperidine-1-carboxylate

• ChemBase ID: 113039
• Molecular Formular: C20H29NO6
• Molecular Mass: 379.44736
• Monoisotopic Mass: 379.19948765
• SMILES: C(=O)(N1CCC(COc2c(cc(C(=O)OC)cc2)OC)CC1)OC(C)(C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)OCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H29NO6/c1-20(2,3)27-19(23)21-10-8-14(9-11-21)13-26-16-7-6-15(18(22)25-5)12-17(16)24-4/h6-7,12,14H,8-11,13H2,1-5H3
• InChIKey: CZTOAMQPCWWWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-methoxy-4-(methoxycarbonyl)phenoxymethyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-methoxy-4-(methoxycarbonyl)phenoxymethyl]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[2-methoxy-4-(methoxycarbonyl)phenoxymethyl]piperidine-1-carboxylate

Database IDs

• CAS Number: 906565-52-4
• MDL Number: MFCD18157677
• PubChem SID: 162097682
• PubChem CID: 11668021

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0489323
• LogD (pH = 7.4): 3.0489323
• Log P: 3.0489323
• Molar Refractivity: 100.9792 cm^3
• Polarizability: 39.41636 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C

Product Information

• Purity: >95%