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

• ChemBase ID: 47514
• Molecular Formular: C16H25ClN2O3
• Molecular Mass: 328.8343
• Monoisotopic Mass: 328.15537035
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1cccc(c1)N(CC)CC
• Canonical SMILES: CCN(c1cccc(c1)O[C@@H]1CN[C@@H](C1)C(=O)OC)CC.Cl
• InChI: InChI=1S/C16H24N2O3.ClH/c1-4-18(5-2)12-7-6-8-13(9-12)21-14-10-15(17-11-14)16(19)20-3;/h6-9,14-15,17H,4-5,10-11H2,1-3H3;1H/t14-,15-;/m0./s1
• InChIKey: SCZWCXBOSCJOIJ-YYLIZZNMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561372
• PubChem SID: 162052277
• PubChem CID: 56831426

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9178685
• LogD (pH = 7.4): 1.9997506
• Log P: 2.0568664
• Molar Refractivity: 82.337 cm^3
• Polarizability: 32.12298 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false