ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate

C9H15NO5S — CID 69428464

IUPACethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(S(=O)(=O)CO)CCNC1
InChIInChI=1S/C9H15NO5S/c1-2-15-9(12)7-5-10-4-3-8(7)16(13,14)6-11/h10-11H,2-6H2,1H3
InChIKeyGJXCGUMJYPPSKZ-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.84
Rot. Bonds4

About ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate

ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate (PubChem CID 69428464) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
PubChem CID69428464
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Nameethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(S(=O)(=O)CO)CCNC1
InChIInChI=1S/C9H15NO5S/c1-2-15-9(12)7-5-10-4-3-8(7)16(13,14)6-11/h10-11H,2-6H2,1H3
InChIKeyGJXCGUMJYPPSKZ-UHFFFAOYSA-N
XLogP-0.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 131436081
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777
ethyl 6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 102424167
ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 143821213
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl 3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate
CID 67523689
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
diethyl 2,6-diethoxy-1,4-dihydropyridine-3,5-dicarboxylate
CID 66922689
diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
CID 58624989
ethyl 5-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-4-carboxylate
CID 54692116
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 165469922

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate (CID 69428464) is ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate is CCOC(=O)C1=C(S(=O)(=O)CO)CCNC1.
What is the InChIKey of ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The InChIKey is GJXCGUMJYPPSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-2-15-9(12)7-5-10-4-3-8(7)16(13,14)6-11/h10-11H,2-6H2,1H3.
What are the key properties of ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate has a molecular weight of 249.29 g/mol, XLogP of -0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hydroxymethylsulfonyl)-1,2,3,6-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 69428464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).