methyl (2S,4S)-4-(4-chloro-2-methylphenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47468
• Molecular Formular: C13H17Cl2NO3
• Molecular Mass: 306.18498
• Monoisotopic Mass: 305.05854877
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1C)Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1C)Cl.Cl
• InChI: InChI=1S/C13H16ClNO3.ClH/c1-8-5-9(14)3-4-12(8)18-10-6-11(15-7-10)13(16)17-2;/h3-5,10-11,15H,6-7H2,1-2H3;1H/t10-,11-;/m0./s1
• InChIKey: PNOKEBBTNBKWIR-ACMTZBLWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561326
• PubChem SID: 162052231
• PubChem CID: 56831357

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2770389
• LogD (pH = 7.4): 2.2964904
• Log P: 2.3526728
• Molar Refractivity: 68.2572 cm^3
• Polarizability: 27.273964 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