tert-butyl 2-(1-hydroxyethyl)piperidine-1-carboxylate

• ChemBase ID: 274591
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: C(=O)(N1C(C(O)C)CCCC1)OC(C)(C)C
• Canonical SMILES: CC(C1CCCCN1C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C12H23NO3/c1-9(14)10-7-5-6-8-13(10)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3
• InChIKey: HYTHUSLXQOXIBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(1-hydroxyethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(1-hydroxyethyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 2-(1-hydroxyethyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20232812
• PubChem SID: 164330501
• PubChem CID: 18624359

CALCULATED PROPERTIES

• Acid pKa: 14.890756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7269208
• LogD (pH = 7.4): 1.7269208
• Log P: 1.7269208
• Molar Refractivity: 62.2118 cm^3
• Polarizability: 24.640623 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 2.535

Product Information

• Purity: 95%