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

• ChemBase ID: 21321
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2cc(ccc2)CC)C1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1cccc(c1)CC
• InChI: InChI=1S/C14H19NO3/c1-3-10-5-4-6-11(7-10)18-12-8-13(15-9-12)14(16)17-2/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-/m0/s1
• InChIKey: LGVRHOKWEBHYDD-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688238
• PubChem SID: 160984628
• PubChem CID: 26192759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1194602
• LogD (pH = 7.4): 2.1372669
• Log P: 2.1931968
• Molar Refractivity: 68.0534 cm^3
• Polarizability: 27.222357 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false