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

• ChemBase ID: 21375
• Molecular Formular: C12H14Cl2FNO3
• Molecular Mass: 310.1488632
• Monoisotopic Mass: 309.03347689
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2c(cc(cc2)Cl)F)C1.Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1F)Cl.Cl
• InChI: InChI=1S/C12H13ClFNO3.ClH/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(13)4-9(11)14;/h2-4,8,10,15H,5-6H2,1H3;1H/t8-,10-;/m0./s1
• InChIKey: BDUOKLCLANWZLE-GNAZCLTHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688208
• PubChem SID: 160984682
• PubChem CID: 56829412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97157377
• LogD (pH = 7.4): 1.9339156
• Log P: 1.9819533
• Molar Refractivity: 63.4324 cm^3
• Polarizability: 25.276897 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