methyl (2S,4S)-4-(4-ethoxyphenoxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21332
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2ccc(cc2)OCC)C1
• Canonical SMILES: CCOc1ccc(cc1)O[C@@H]1CN[C@@H](C1)C(=O)OC
• InChI: InChI=1S/C14H19NO4/c1-3-18-10-4-6-11(7-5-10)19-12-8-13(15-9-12)14(16)17-2/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-/m0/s1
• InChIKey: RIRSMAHRMWAEMN-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688235
• PubChem SID: 160984639
• PubChem CID: 26192776

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3493656
• LogD (pH = 7.4): 1.3769037
• Log P: 1.4343433
• Molar Refractivity: 69.623 cm^3
• Polarizability: 27.989164 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false