pyrrolidin-3-ylmethyl 2-methylpropanoate hydrochloride

• ChemBase ID: 45780
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(=O)(OCC1CNCC1)C(C)C.Cl
• Canonical SMILES: O=C(C(C)C)OCC1CNCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-7(2)9(11)12-6-8-3-4-10-5-8;/h7-8,10H,3-6H2,1-2H3;1H
• InChIKey: BAKGGBULADEPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ylmethyl 2-methylpropanoate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ylmethyl 2-methylpropanoate hydrochloride
• Synonyms: 3-Pyrrolidinylmethyl 2-methylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD13559785
• PubChem SID: 162050543
• PubChem CID: 56829526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3730574
• LogD (pH = 7.4): -2.266257
• Log P: 0.86741745
• Molar Refractivity: 46.8888 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false