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

• ChemBase ID: 47528
• Molecular Formular: C14H18ClNO4
• Molecular Mass: 299.75002
• Monoisotopic Mass: 299.09243574
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1)C(=O)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)C(=O)C.Cl
• InChI: InChI=1S/C14H17NO4.ClH/c1-9(16)10-3-5-11(6-4-10)19-12-7-13(15-8-12)14(17)18-2;/h3-6,12-13,15H,7-8H2,1-2H3;1H/t12-,13-;/m0./s1
• InChIKey: FEAIEBOFKWWORY-QNTKWALQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561386
• PubChem SID: 162052291
• PubChem CID: 56831444

CALCULATED PROPERTIES

• Acid pKa: 16.271059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16637805
• LogD (pH = 7.4): 0.7504782
• Log P: 0.7928542
• Molar Refractivity: 68.814 cm^3
• Polarizability: 27.370255 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false