tert-butyl 4-hydroxy-4-(methoxymethyl)piperidine-1-carboxylate

• ChemBase ID: 244611
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: C(=O)(N1CCC(CC1)(O)COC)OC(C)(C)C
• Canonical SMILES: COCC1(O)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO4/c1-11(2,3)17-10(14)13-7-5-12(15,6-8-13)9-16-4/h15H,5-9H2,1-4H3
• InChIKey: FPUWCTBTBPMHQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22741219
• PubChem SID: 164300521
• PubChem CID: 71757546

CALCULATED PROPERTIES

• Acid pKa: 13.934914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2851674
• LogD (pH = 7.4): 0.28516725
• Log P: 0.2851674
• Molar Refractivity: 64.3459 cm^3
• Polarizability: 25.364851 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.929

Product Information

• Purity: 95%