benzyl N-[(2R)-1-hydroxy-4-(morpholin-4-yl)-4-oxobutan-2-yl]carbamate

• ChemBase ID: 161742
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: C1OCCN(C1)C(=O)C[C@H](CO)NC(=O)OCc1ccccc1
• Canonical SMILES: OC[C@@H](CC(=O)N1CCOCC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C16H22N2O5/c19-11-14(10-15(20)18-6-8-22-9-7-18)17-16(21)23-12-13-4-2-1-3-5-13/h1-5,14,19H,6-12H2,(H,17,21)/t14-/m1/s1
• InChIKey: CSTZZPLJUOWYCH-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2R)-1-hydroxy-4-(morpholin-4-yl)-4-oxobutan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2R)-1-hydroxy-4-(morpholin-4-yl)-4-oxobutan-2-yl]carbamate
• Synonyms: N-[(1R)-1-(Hydroxymethyl)-3-(4-morpholinyl)-3-oxopropyl]carbamic Acid Phenylmethyl Ester; [(1R)-1-(Hydroxymethyl)-3-(4-morpholinyl)-3-oxopropyl]carbamic Acid Benzyl Ester; N-Benzyloxycarbonyl-4-[(3R)-3-amino-1-oxo-4-(hydroxy)butyl]morpholine

Database IDs

• CAS Number: 870812-92-3
• PubChem SID: 162255877
• PubChem CID: 59186710

CALCULATED PROPERTIES

• Acid pKa: 13.968134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.043722067
• LogD (pH = 7.4): 0.043722052
• Log P: 0.04372216
• Molar Refractivity: 83.0354 cm^3
• Polarizability: 32.498455 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol;
• Apperance: Pale Orange Oil

DETAILS

Toronto Research Chemicals - B286055

Intermediate in the production of cell death regulators and apoptosis promoters.