benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate

• ChemBase ID: 172906
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1c(cc2c(c1)c(no2)C1CCN(CC1)C(=O)OCc1ccccc1)OC
• Canonical SMILES: COc1ccc2c(c1)onc2C1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-25-17-7-8-18-19(13-17)27-22-20(18)16-9-11-23(12-10-16)21(24)26-14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3
• InChIKey: NHMMJHHJXWPHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate
• Synonyms: 4-(6-Methoxy-1,2-benzisoxazol-3-yl)-1-piperidinecarboxylic Acid Phenylmethyl Ester; 6-Methoxy-3-[4-(N-benzyloxycarbonyl)piperidinyl]-1,2-benzisoxazole

Database IDs

• CAS Number: 84163-07-5
• PubChem SID: 164228816
• PubChem CID: 13076417

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3876524
• LogD (pH = 7.4): 3.3876524
• Log P: 3.3876524
• Molar Refractivity: 101.1161 cm^3
• Polarizability: 39.997448 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M261240

Intermediate in the preparation of Risperidone derivatives.