(3R,5S)-5-[(2S)-2-(diphenylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 140730
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: c1ccc(cc1)C(c1ccccc1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CN1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC[C@H]1C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-18-14-19(23-15-18)22(26)24-13-7-12-20(24)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-21,23,25H,7,12-15H2/t18-,19+,20+/m1/s1
• InChIKey: NYZAYIQCFFHZGK-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[(2S)-2-(diphenylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5S)-5-[(2S)-2-(diphenylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-ol
• Synonyms: ((S)-2-Benzhydrylpyrrolidin-1-yl)((2S,4R)-4-hydroxypyrrolidin-2-yl)-methanone; ((S)-2-二苯甲基吡咯烷-1-基)((2S,4R)-4-羟基吡咯烷-2-基)-甲酮

Database IDs

• MDL Number: MFCD10000882
• PubChem SID: 162234970
• PubChem CID: 11973845

CALCULATED PROPERTIES

• Acid pKa: 14.826189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.72288907
• LogD (pH = 7.4): 0.638902
• Log P: 2.3730462
• Molar Refractivity: 102.1432 cm^3
• Polarizability: 40.243015 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -63±3°, 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

Product Information

• Purity: 99% (HPLC)
• Empirical Formula (Hill Notation): C22H26N2O2

DETAILS

Sigma Aldrich - 671622

Packaging
100, 500 mg in glass bottle