pyrrolidin-3-ylmethyl 3-methylbutanoate hydrochloride

• ChemBase ID: 45801
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: C(=O)(OCC1CNCC1)CC(C)C.Cl
• Canonical SMILES: CC(CC(=O)OCC1CNCC1)C.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-8(2)5-10(12)13-7-9-3-4-11-6-9;/h8-9,11H,3-7H2,1-2H3;1H
• InChIKey: XMKBPUJALBPGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559797
• PubChem SID: 162050564
• PubChem CID: 56829540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1844559
• LogD (pH = 7.4): -2.0776556
• Log P: 1.056019
• Molar Refractivity: 51.4639 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false