pyrrolidin-3-ylmethyl cyclopentanecarboxylate hydrochloride

• ChemBase ID: 45861
• Molecular Formular: C11H20ClNO2
• Molecular Mass: 233.735
• Monoisotopic Mass: 233.11825657
• SMILES: C(=O)(OCC1CNCC1)C1CCCC1.Cl
• Canonical SMILES: O=C(C1CCCC1)OCC1CCNC1.Cl
• InChI: InChI=1S/C11H19NO2.ClH/c13-11(10-3-1-2-4-10)14-8-9-5-6-12-7-9;/h9-10,12H,1-8H2;1H
• InChIKey: DNDRROGEOSKJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559836
• PubChem SID: 162050624
• PubChem CID: 56829592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9476459
• LogD (pH = 7.4): -1.8408456
• Log P: 1.2928289
• Molar Refractivity: 54.2886 cm^3
• Polarizability: 21.825024 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