methyl (2S,4S)-4-[(2,4-dichloronaphthalen-1-yl)oxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47446
• Molecular Formular: C16H16Cl3NO3
• Molecular Mass: 376.66214
• Monoisotopic Mass: 375.01957642
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1c(cc(c2c1cccc2)Cl)Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1c(Cl)cc(c2c1cccc2)Cl.Cl
• InChI: InChI=1S/C16H15Cl2NO3.ClH/c1-21-16(20)14-6-9(8-19-14)22-15-11-5-3-2-4-10(11)12(17)7-13(15)18;/h2-5,7,9,14,19H,6,8H2,1H3;1H/t9-,14-;/m0./s1
• InChIKey: AROGWBQBSPHHHY-HDWCWOBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[(2,4-dichloronaphthalen-1-yl)oxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[(2,4-dichloronaphthalen-1-yl)oxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[(2,4-dichloro-1-naphthyl)oxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561304
• PubChem SID: 162052209
• PubChem CID: 56831324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.414366
• LogD (pH = 7.4): 3.383791
• Log P: 3.4327729
• Molar Refractivity: 84.471 cm^3
• Polarizability: 34.890347 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