ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate

C17H24N3O2S+ — CID 9169683

IUPACethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](Cn2c(C)cc(C)c(C#N)c2=S)C1
InChIInChI=1S/C17H23N3O2S/c1-4-22-17(21)14-6-5-7-19(10-14)11-20-13(3)8-12(2)15(9-18)16(20)23/h8,14H,4-7,10-11H2,1-3H3/p+1/t14-/m1/s1
InChIKeyZEIRXPUWYICRLT-CQSZACIVSA-O
MW334.47 g/mol
LogP1.52
Rot. Bonds4

About ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate (PubChem CID 9169683) has the molecular formula C17H24N3O2S+ and a molecular weight of 334.47 g/mol. Its IUPAC name is ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate
PubChem CID9169683
Molecular FormulaC17H24N3O2S+
Molecular Weight334.47 g/mol
Exact Mass334.16
IUPAC Nameethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](Cn2c(C)cc(C)c(C#N)c2=S)C1
InChIInChI=1S/C17H23N3O2S/c1-4-22-17(21)14-6-5-7-19(10-14)11-20-13(3)8-12(2)15(9-18)16(20)23/h8,14H,4-7,10-11H2,1-3H3/p+1/t14-/m1/s1
InChIKeyZEIRXPUWYICRLT-CQSZACIVSA-O
XLogP1.52
TPSA59.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate
CID 9169684
ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate
CID 9169595
ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2374778
ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 8532486
ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 3419950
ethyl (3S)-1-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986378
ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate
CID 9193743
ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150400
ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate
CID 9242969
ethyl (3R)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150398
ethyl (3S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 2540011
ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6940010

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate (CID 9169683) is ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](Cn2c(C)cc(C)c(C#N)c2=S)C1.
What is the InChIKey of ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is ZEIRXPUWYICRLT-CQSZACIVSA-O. The full InChI is InChI=1S/C17H23N3O2S/c1-4-22-17(21)14-6-5-7-19(10-14)11-20-13(3)8-12(2)15(9-18)16(20)23/h8,14H,4-7,10-11H2,1-3H3/p+1/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 334.47 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 9169683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).