methyl (2S,4S)-4-[3-(dimethylamino)phenoxy]pyrrolidine-2-carboxylate

• ChemBase ID: 21314
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2cc(N(C)C)ccc2)C1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1cccc(c1)N(C)C
• InChI: InChI=1S/C14H20N2O3/c1-16(2)10-5-4-6-11(7-10)19-12-8-13(15-9-12)14(17)18-3/h4-7,12-13,15H,8-9H2,1-3H3/t12-,13-/m0/s1
• InChIKey: IPGXZUOVTRSSAE-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[3-(dimethylamino)phenoxy]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-[3-(dimethylamino)phenoxy]pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-[3-(dimethylamino)phenoxy]-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688227
• PubChem SID: 160984621
• PubChem CID: 24902838

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2579251
• LogD (pH = 7.4): 1.286895
• Log P: 1.3432505
• Molar Refractivity: 72.8398 cm^3
• Polarizability: 28.444775 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false