(2S,4R)-N,N-dibenzyl-4-hydroxypyrrolidine-2-carboxamide

• ChemBase ID: 140328
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c1ccc(cc1)CN(Cc1ccccc1)C(=O)[C@@H]1C[C@H](CN1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c22-17-11-18(20-12-17)19(23)21(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,17-18,20,22H,11-14H2/t17-,18+/m1/s1
• InChIKey: ONGZRIRZKQFXRQ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-dibenzyl-4-hydroxypyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-dibenzyl-4-hydroxypyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid dibenzyl amide; (2S,4R)-4-羟基吡咯烷-2-羧酸二苄胺

Database IDs

• CAS Number: 915205-76-4
• MDL Number: MFCD10000881
• PubChem SID: 162234572
• PubChem CID: 57355766

CALCULATED PROPERTIES

• Acid pKa: 14.826188
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2512687
• LogD (pH = 7.4): 0.11087147
• Log P: 1.8445168
• Molar Refractivity: 90.223 cm^3
• Polarizability: 35.44187 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -58.0±2.0°, c = 1 in methylene chloride

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 99% (HPLC)
• Empirical Formula (Hill Notation): C19H22N2O2

DETAILS

Sigma Aldrich - 671290

Packaging
100, 500 mg in glass bottle