tert-butyl 4-[4-(methoxymethyl)phenyl]piperidine-1-carboxylate

• ChemBase ID: 800796
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccc(cc1)COC
• Canonical SMILES: COCc1ccc(cc1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27NO3/c1-18(2,3)22-17(20)19-11-9-16(10-12-19)15-7-5-14(6-8-15)13-21-4/h5-8,16H,9-13H2,1-4H3
• InChIKey: SBGUOQQEQZSWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(methoxymethyl)phenyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(methoxymethyl)phenyl]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(4-(methoxymethyl)phenyl)piperidine-1-carboxylate

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2372806
• LogD (pH = 7.4): 3.2372806
• Log P: 3.2372806
• Molar Refractivity: 88.0412 cm^3
• Polarizability: 34.281624 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%