(3S)-4-benzyl-5-oxomorpholine-3-carboxylic acid

• ChemBase ID: 161666
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C1[C@H](N(C(=O)CO1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1COCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C12H13NO4/c14-11-8-17-7-10(12(15)16)13(11)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/t10-/m0/s1
• InChIKey: LAHROJZLGLNLBT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-benzyl-5-oxomorpholine-3-carboxylic acid
• IUPAC Traditional name: (3S)-4-benzyl-5-oxomorpholine-3-carboxylic acid
• Synonyms: (S)-4-Benzyl-5-oxomorpholine-3-carboxylic Acid; (S)-(+)-4-Benzylmorpholin-5-one-3-carboxylic Acid

Database IDs

• CAS Number: 106910-79-6
• PubChem SID: 162255801
• PubChem CID: 13543372

CALCULATED PROPERTIES

• Acid pKa: 3.7442546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2702192
• LogD (pH = 7.4): -2.8012688
• Log P: 0.48583004
• Molar Refractivity: 59.1862 cm^3
• Polarizability: 23.119349 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 170-173°C

Safety Information

• Storage Condition: Refrigerator