methyl (2S,4S)-4-(3,4-dimethylphenoxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21319
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2cc(c(cc2)C)C)C1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(c(c1)C)C
• InChI: InChI=1S/C14H19NO3/c1-9-4-5-11(6-10(9)2)18-12-7-13(15-8-12)14(16)17-3/h4-6,12-13,15H,7-8H2,1-3H3/t12-,13-/m0/s1
• InChIKey: PPFXAAWEECTRNK-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(3,4-dimethylphenoxy)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(3,4-dimethylphenoxy)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-(3,4-dimethylphenoxy)-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688231
• PubChem SID: 160984626
• PubChem CID: 26192757

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1776419
• LogD (pH = 7.4): 2.204687
• Log P: 2.2620494
• Molar Refractivity: 68.4936 cm^3
• Polarizability: 27.145973 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false