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

• ChemBase ID: 47558
• Molecular Formular: C15H22ClNO4
• Molecular Mass: 315.79248
• Monoisotopic Mass: 315.12373587
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)O[C@@H]1CN[C@@H](C1)C(=O)OC.Cl
• InChI: InChI=1S/C15H21NO4.ClH/c1-3-8-19-11-4-6-12(7-5-11)20-13-9-14(16-10-13)15(17)18-2;/h4-7,13-14,16H,3,8-10H2,1-2H3;1H/t13-,14-;/m0./s1
• InChIKey: YZNZXSCKJAIDFO-IODNYQNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561416
• PubChem SID: 162052321
• PubChem CID: 56831481

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87191373
• LogD (pH = 7.4): 1.8994296
• Log P: 1.9568658
• Molar Refractivity: 74.147 cm^3
• Polarizability: 29.826086 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false