methyl (2S)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 145517
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: COC(=O)N1CCC[C@H]1C(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: COC(=O)N1CCC[C@H]1C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C19H21NO3/c1-23-18(21)20-14-8-13-17(20)19(22,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17,22H,8,13-14H2,1H3/t17-/m0/s1
• InChIKey: VRSDVCVAJXOENN-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: methyl (2S)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carboxylate
• Synonyms: (S)-(-)-N-Carbomethoxy-α,α-diphenyl-2-pyrrolidinemethanol; Methyl (2S)-(-)-2-(hydroxydiphenylmethyl)-1-pyrrolidinecarboxylate; (S)-(-)-N-甲酯基-α,α-二苯基-2-吡咯烷甲醇; (2S)-(-)-2-(羟基二苯基甲基)-1-吡咯烷甲酸甲酯

Database IDs

• CAS Number: 352535-68-3
• MDL Number: MFCD03093548
• PubChem SID: 24879400; 162239722
• PubChem CID: 10924983

CALCULATED PROPERTIES

• Acid pKa: 12.847946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1055799
• LogD (pH = 7.4): 3.1055784
• Log P: 3.1055799
• Molar Refractivity: 88.3724 cm^3
• Polarizability: 34.59155 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164 °C(lit.)
• Optical Rotation: [α]20/D -137°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C19H21NO3

DETAILS

Sigma Aldrich - 554448

Packaging
500 mg in glass bottle