methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(thiophen-2-yl)pyrrolidine-2-carboxylate

• ChemBase ID: 44437
• Molecular Formular: C13H19NO3S
• Molecular Mass: 269.35986
• Monoisotopic Mass: 269.10856447
• SMILES: N1(C(CC(C1c1sccc1)CO)(C(=O)OC)C)C
• Canonical SMILES: OCC1CC(N(C1c1cccs1)C)(C)C(=O)OC
• InChI: InChI=1S/C13H19NO3S/c1-13(12(16)17-3)7-9(8-15)11(14(13)2)10-5-4-6-18-10/h4-6,9,11,15H,7-8H2,1-3H3
• InChIKey: KKFUGEBPCPHMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(thiophen-2-yl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(thiophen-2-yl)pyrrolidine-2-carboxylate
• Synonyms: Methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(2-thienyl)-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD09027169
• PubChem SID: 162049200
• PubChem CID: 18526283

CALCULATED PROPERTIES

• Acid pKa: 15.405361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22572774
• LogD (pH = 7.4): 1.2960372
• Log P: 1.531539
• Molar Refractivity: 70.3156 cm^3
• Polarizability: 27.76542 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%