1-benzyl 2-methyl (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 149825
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
• InChIKey: BLQYEDXWEDWCNJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-methyl (2S)-pyrrolidine-1,2-dicarboxylate
• Synonyms: N-Z-L-proline methyl ester; (S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate; N-Z-L-脯氨酸甲酯

Database IDs

• CAS Number: 5211-23-4
• MDL Number: MFCD00134246
• PubChem SID: 24862339; 162243987
• PubChem CID: 688168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0024593
• LogD (pH = 7.4): 2.0024593
• Log P: 2.0024593
• Molar Refractivity: 68.6355 cm^3
• Polarizability: 27.023561 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.175 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5217(lit.)
• Optical Rotation: [α]22/D -36.8°, neat

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C14H17NO4

DETAILS

Sigma Aldrich - 362913

Packaging
5, 25 g in glass bottle