benzyl 2,3-dihydroxypiperidine-1-carboxylate

• ChemBase ID: 167868
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C1(C(CCCN1C(=O)OCc1ccccc1)O)O
• Canonical SMILES: OC1C(O)CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO4/c15-11-7-4-8-14(12(11)16)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15-16H,4,7-9H2
• InChIKey: VNESYKAPWPTFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2,3-dihydroxypiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 2,3-dihydroxypiperidine-1-carboxylate
• Synonyms: N-Benzyloxycarbonyl-2,3-dihydroxypiperidine; 2,3-Dihydroxy-1-piperidinecarboxylic Acid Phenylmethyl Ester

Database IDs

• CAS Number: 473436-50-9
• PubChem SID: 162262001
• PubChem CID: 11299711

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.456612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1720666
• LogD (pH = 7.4): 1.1720629
• Log P: 1.1720667
• Molar Refractivity: 65.0289 cm^3
• Polarizability: 25.662024 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil