(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 142430
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C[C@@H](c1ccccc1)N1C[C@H](CC1=O)C(=O)O
• Canonical SMILES: C[C@H](N1C[C@H](CC1=O)C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H15NO3/c1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15/h2-6,9,11H,7-8H2,1H3,(H,16,17)/t9-,11-/m0/s1
• InChIKey: CFGKWSDAMXTRHE-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid
• Synonyms: (1′S,3S)-(-)-1-(1′-Phenylethyl)-5-oxopyrrolidine-3-carboxylic acid; (1′S,3S)-(-)-1-(1′-苯乙基)-5-氧代吡咯烷-3-羧酸

Database IDs

• CAS Number: 173340-19-7
• MDL Number: MFCD03427553
• PubChem SID: 162236660
• PubChem CID: 723630

CALCULATED PROPERTIES

• Acid pKa: 4.3939314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.026581004
• LogD (pH = 7.4): -1.7289069
• Log P: 1.1637669
• Molar Refractivity: 62.2719 cm^3
• Polarizability: 24.22339 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-211 °C
• Optical Rotation: [α]22/D -104°, c = 1 in NaOH

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H15NO3

DETAILS

Sigma Aldrich - 698652

Packaging
1 g in glass bottle