methyl 1-(piperidin-4-yl)-1H-pyrrole-2-carboxylate hydrochloride

• ChemBase ID: 267747
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: n1(c(C(=O)OC)ccc1)C1CCNCC1.Cl
• Canonical SMILES: COC(=O)c1cccn1C1CCNCC1.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-15-11(14)10-3-2-8-13(10)9-4-6-12-7-5-9;/h2-3,8-9,12H,4-7H2,1H3;1H
• InChIKey: BKMNAOCTUIEWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(piperidin-4-yl)-1H-pyrrole-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-(piperidin-4-yl)pyrrole-2-carboxylate hydrochloride
• Synonyms: methyl 1-(piperidin-4-yl)-1H-pyrrole-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD16547636
• PubChem SID: 164323657
• PubChem CID: 47003104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3804688
• LogD (pH = 7.4): -1.768359
• Log P: 0.8440423
• Molar Refractivity: 57.7727 cm^3
• Polarizability: 22.39079 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.897

Product Information

• Purity: 95%