ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate

C12H24NO2+ — CID 123260543

IUPACethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate
SMILESCCC[N+]1(C)CCC(C(=O)OCC)CC1
InChIInChI=1S/C12H24NO2/c1-4-8-13(3)9-6-11(7-10-13)12(14)15-5-2/h11H,4-10H2,1-3H3/q+1
InChIKeySOEGBZUOJMZYSA-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.82
Rot. Bonds4

About ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate

ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate (PubChem CID 123260543) has the molecular formula C12H24NO2+ and a molecular weight of 214.33 g/mol. Its IUPAC name is ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate
PubChem CID123260543
Molecular FormulaC12H24NO2+
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Nameethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate
SMILESCCC[N+]1(C)CCC(C(=O)OCC)CC1
InChIInChI=1S/C12H24NO2/c1-4-8-13(3)9-6-11(7-10-13)12(14)15-5-2/h11H,4-10H2,1-3H3/q+1
InChIKeySOEGBZUOJMZYSA-UHFFFAOYSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174491802
ethyl 4-chlorocyclohexane-1-carboxylate
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ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide
CID 58512073
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate
CID 89113867
ethyl 1-methanidylpiperidine-4-carboxylate
CID 21030013
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 4-(methoxycarbonylamino)cyclohexane-1-carboxylate
CID 115270432

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate (CID 123260543) is ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate is CCC[N+]1(C)CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate?
The InChIKey is SOEGBZUOJMZYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO2/c1-4-8-13(3)9-6-11(7-10-13)12(14)15-5-2/h11H,4-10H2,1-3H3/q+1.
What are the key properties of ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate?
ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate has a molecular weight of 214.33 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 123260543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).