pyrrolidin-3-yl 3-methylbutanoate hydrochloride

• ChemBase ID: 45802
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(=O)(OC1CCNC1)CC(C)C.Cl
• Canonical SMILES: CC(CC(=O)OC1CNCC1)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-7(2)5-9(11)12-8-3-4-10-6-8;/h7-8,10H,3-6H2,1-2H3;1H
• InChIKey: YJEIKWJKEJGKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-yl 3-methylbutanoate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-yl 3-methylbutanoate hydrochloride
• Synonyms: 3-Pyrrolidinyl 3-methylbutanoate hydrochloride

Database IDs

• MDL Number: MFCD13559798
• PubChem SID: 162050565
• PubChem CID: 53409822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2849505
• LogD (pH = 7.4): -1.6533262
• Log P: 0.9384704
• Molar Refractivity: 46.4803 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