methyl 3-(2-methoxyethyl)pyrrolidine-3-carboxylate hydrochloride

• ChemBase ID: 235725
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: C1(C(=O)OC)(CNCC1)CCOC.Cl
• Canonical SMILES: COCCC1(CCNC1)C(=O)OC.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c1-12-6-4-9(8(11)13-2)3-5-10-7-9;/h10H,3-7H2,1-2H3;1H
• InChIKey: YTSMTLNLLFAZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxyethyl)pyrrolidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 3-(2-methoxyethyl)pyrrolidine-3-carboxylate hydrochloride
• Synonyms: methyl 3-(2-methoxyethyl)pyrrolidine-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD22196439
• PubChem SID: 164291635
• PubChem CID: 71755570

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2860334
• LogD (pH = 7.4): -2.8023362
• Log P: -0.05550412
• Molar Refractivity: 48.8713 cm^3
• Polarizability: 19.587364 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.407

Product Information

• Purity: 95%