methyl (2S)-4-(2,5-dimethylphenoxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21302
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1[C@H](C(=O)OC)CC(Oc2c(ccc(c2)C)C)C1
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1cc(C)ccc1C
• InChI: InChI=1S/C14H19NO3/c1-9-4-5-10(2)13(6-9)18-11-7-12(15-8-11)14(16)17-3/h4-6,11-12,15H,7-8H2,1-3H3/t11?,12-/m0/s1
• InChIKey: QELDRLMHNMFAPW-KIYNQFGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(2,5-dimethylphenoxy)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-4-(2,5-dimethylphenoxy)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-(2,5-dimethylphenoxy)-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688230
• PubChem SID: 160984609
• PubChem CID: 45075604

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1784476
• LogD (pH = 7.4): 2.2047963
• Log P: 2.2620494
• Molar Refractivity: 68.4936 cm^3
• Polarizability: 27.147171 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