methyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride

C9H16ClNO3 — CID 54685890

IUPACmethyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride
SMILESCC[NH+]1CCC(O)=C(C(=O)OC)C1.[Cl-]
InChIInChI=1S/C9H15NO3.ClH/c1-3-10-5-4-8(11)7(6-10)9(12)13-2;/h11H,3-6H2,1-2H3;1H
InChIKeyHCPSKGLPYOLOSD-UHFFFAOYSA-N
MW221.68 g/mol
LogP-3.72
Rot. Bonds2

About methyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride

methyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride (PubChem CID 54685890) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is methyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride.

Molecular Properties

Compound Namemethyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride
PubChem CID54685890
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Namemethyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride
SMILESCC[NH+]1CCC(O)=C(C(=O)OC)C1.[Cl-]
InChIInChI=1S/C9H15NO3.ClH/c1-3-10-5-4-8(11)7(6-10)9(12)13-2;/h11H,3-6H2,1-2H3;1H
InChIKeyHCPSKGLPYOLOSD-UHFFFAOYSA-N
XLogP-3.72
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 5-3.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride?
The IUPAC name of methyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride (CID 54685890) is methyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride.
What is the SMILES notation for methyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride?
The canonical SMILES for methyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride is CC[NH+]1CCC(O)=C(C(=O)OC)C1.[Cl-].
What is the InChIKey of methyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride?
The InChIKey is HCPSKGLPYOLOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3.ClH/c1-3-10-5-4-8(11)7(6-10)9(12)13-2;/h11H,3-6H2,1-2H3;1H.
What are the key properties of methyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride?
methyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride has a molecular weight of 221.68 g/mol, XLogP of -3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-hydroxy-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate chloride is sourced from PubChem (CID 54685890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).