methyl 2-methyl-3-(piperidin-1-yl)propanoate hydrochloride

• ChemBase ID: 107936
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: Cl.COC(=O)C(C)CN1CCCCC1
• Canonical SMILES: COC(=O)C(CN1CCCCC1)C.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-9(10(12)13-2)8-11-6-4-3-5-7-11;/h9H,3-8H2,1-2H3;1H
• InChIKey: BRLMJFOVAVVDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-3-(piperidin-1-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 2-methyl-3-(piperidin-1-yl)propanoate hydrochloride
• Synonyms: METHYL β-N-PIPERIDINOISOBUTYRATE HYDROCHLORIDE

Database IDs

• PubChem SID: 162105742
• PubChem CID: 3084430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9019631
• LogD (pH = 7.4): -0.5164597
• Log P: 1.444412
• Molar Refractivity: 52.2577 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205514

MP Biomedicals Rare Chemical collection