1-benzyl 2-methyl (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate

• ChemBase ID: 143265
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C[C@H]1C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C15H19NO4/c1-11-8-13(14(17)19-2)16(9-11)15(18)20-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t11-,13-/m0/s1
• InChIKey: KXWRVSFLXBQUAP-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-methyl (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate
• Synonyms: Methyl (2S,4S)-N-Cbz-4-hydroxypyrrolidine-2-carboxylate; N-Cbz-cis-4-Hydroxy-L-proline methyl ester; (2S,4S)-N-Cbz-4-羟基吡咯烷-2-羧酸甲酯; N-Cbz-顺式-L-羟脯氨酸甲酯

Database IDs

• CAS Number: 57653-35-7
• MDL Number: MFCD09954934
• PubChem SID: 162237486
• PubChem CID: 71310911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.367432
• LogD (pH = 7.4): 2.367432
• Log P: 2.367432
• Molar Refractivity: 73.1071 cm^3
• Polarizability: 28.857788 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-85 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H17NO5

DETAILS

Sigma Aldrich - 705934

Packaging
1 g in glass bottle