pyrrolidin-3-ylmethyl cyclopropanecarboxylate hydrochloride

• ChemBase ID: 45821
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: C1(C(=O)OCC2CNCC2)CC1.Cl
• Canonical SMILES: O=C(C1CC1)OCC1CNCC1.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c11-9(8-1-2-8)12-6-7-3-4-10-5-7;/h7-8,10H,1-6H2;1H
• InChIKey: VDFYKXIWUIONDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559810
• PubChem SID: 162050584
• PubChem CID: 56829558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8367832
• LogD (pH = 7.4): -2.7299829
• Log P: 0.40369156
• Molar Refractivity: 45.0866 cm^3
• Polarizability: 18.148947 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