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

• ChemBase ID: 47566
• Molecular Formular: C15H22ClNO3
• Molecular Mass: 299.79308
• Monoisotopic Mass: 299.12882125
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)O[C@@H]1CN[C@@H](C1)C(=O)OC.Cl
• InChI: InChI=1S/C15H21NO3.ClH/c1-3-4-11-5-7-12(8-6-11)19-13-9-14(16-10-13)15(17)18-2;/h5-8,13-14,16H,3-4,9-10H2,1-2H3;1H/t13-,14-;/m0./s1
• InChIKey: BZWYFCVGLZMLCJ-IODNYQNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561423
• PubChem SID: 162052329
• PubChem CID: 56831488

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5571191
• LogD (pH = 7.4): 2.5809116
• Log P: 2.6377654
• Molar Refractivity: 72.6544 cm^3
• Polarizability: 29.061893 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false