ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride

C11H22ClNO2 — CID 157324873

IUPACethyl 3-propylpiperidin-1-ium-3-carboxylate chloride
SMILESCCCC1(C(=O)OCC)CCC[NH2+]C1.[Cl-]
InChIInChI=1S/C11H21NO2.ClH/c1-3-6-11(10(13)14-4-2)7-5-8-12-9-11;/h12H,3-9H2,1-2H3;1H
InChIKeyFMXSNRSXGZIOFA-UHFFFAOYSA-N
MW235.75 g/mol
LogP-2.30
Rot. Bonds4

About ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride

ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride (PubChem CID 157324873) has the molecular formula C11H22ClNO2 and a molecular weight of 235.75 g/mol. Its IUPAC name is ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 3-propylpiperidin-1-ium-3-carboxylate chloride
PubChem CID157324873
Molecular FormulaC11H22ClNO2
Molecular Weight235.75 g/mol
Exact Mass235.13
IUPAC Nameethyl 3-propylpiperidin-1-ium-3-carboxylate chloride
SMILESCCCC1(C(=O)OCC)CCC[NH2+]C1.[Cl-]
InChIInChI=1S/C11H21NO2.ClH/c1-3-6-11(10(13)14-4-2)7-5-8-12-9-11;/h12H,3-9H2,1-2H3;1H
InChIKeyFMXSNRSXGZIOFA-UHFFFAOYSA-N
XLogP-2.30
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.75
LogP ≤ 5-2.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate
CID 149478252
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
ethyl 4-ethylpiperidin-1-ium-4-carboxylate
CID 86307047
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
CID 22954338
ethyl 1-but-2-ynylcyclobutane-1-carboxylate
CID 20565057
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883
ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate
CID 141040381
ethyl 1-(4-aminopentyl)cyclohexane-1-carboxylate
CID 143346476
diethyl 1-propylcyclohexane-1,2-dicarboxylate
CID 146562592
ethyl 1-(3-ethoxy-2-hydroxy-3-oxopropyl)cyclopropane-1-carboxylate
CID 155619939
cyclopentane;ethyl 2-propyloxirane-2-carboxylate
CID 88748989

Frequently Asked Questions

What is the IUPAC name of ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride?
The IUPAC name of ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride (CID 157324873) is ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride.
What is the SMILES notation for ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride?
The canonical SMILES for ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride is CCCC1(C(=O)OCC)CCC[NH2+]C1.[Cl-].
What is the InChIKey of ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride?
The InChIKey is FMXSNRSXGZIOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.ClH/c1-3-6-11(10(13)14-4-2)7-5-8-12-9-11;/h12H,3-9H2,1-2H3;1H.
What are the key properties of ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride?
ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride has a molecular weight of 235.75 g/mol, XLogP of -2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propylpiperidin-1-ium-3-carboxylate chloride is sourced from PubChem (CID 157324873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).