methyl (2S)-4-(2,3,5-trimethylphenoxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21299
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: c1(c(c(cc(c1)C)C)C)OC1C[C@H](NC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1cc(C)cc(c1C)C
• InChI: InChI=1S/C15H21NO3/c1-9-5-10(2)11(3)14(6-9)19-12-7-13(16-8-12)15(17)18-4/h5-6,12-13,16H,7-8H2,1-4H3/t12?,13-/m0/s1
• InChIKey: WCRTWDNKIBQRHU-ABLWVSNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(2,3,5-trimethylphenoxy)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-4-(2,3,5-trimethylphenoxy)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-(2,3,5-trimethylphenoxy)-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688412
• PubChem SID: 160984606
• PubChem CID: 45075601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6895218
• LogD (pH = 7.4): 2.717899
• Log P: 2.7754707
• Molar Refractivity: 73.5348 cm^3
• Polarizability: 28.91044 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