methyl (2S,4S)-4-(2-chlorophenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 21285
• Molecular Formular: C12H15Cl2NO3
• Molecular Mass: 292.1584
• Monoisotopic Mass: 291.04289871
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2c(Cl)cccc2)C1.Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccccc1Cl.Cl
• InChI: InChI=1S/C12H14ClNO3.ClH/c1-16-12(15)10-6-8(7-14-10)17-11-5-3-2-4-9(11)13;/h2-5,8,10,14H,6-7H2,1H3;1H/t8-,10-;/m0./s1
• InChIKey: XCORMMXQOPGPBQ-GNAZCLTHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688214
• PubChem SID: 160984592
• PubChem CID: 56773399

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8033614
• LogD (pH = 7.4): 1.7881584
• Log P: 1.8392513
• Molar Refractivity: 63.216 cm^3
• Polarizability: 25.540922 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