ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate

C13H19N2O4S+ — CID 6939714

IUPACethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(16)10-5-7-14(8-6-10)9-11-3-4-12(20-11)15(17)18/h3-4,10H,2,5-9H2,1H3/p+1
InChIKeyRXPVAANKJVKBED-UHFFFAOYSA-O
MW299.37 g/mol
LogP1.01
Rot. Bonds5

About ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 6939714) has the molecular formula C13H19N2O4S+ and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID6939714
Molecular FormulaC13H19N2O4S+
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Nameethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(16)10-5-7-14(8-6-10)9-11-3-4-12(20-11)15(17)18/h3-4,10H,2,5-9H2,1H3/p+1
InChIKeyRXPVAANKJVKBED-UHFFFAOYSA-O
XLogP1.01
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931602
ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
CID 6987010
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7273564
ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7439633
ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
CID 8772859
ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7378003
ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate
CID 7444296
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate (CID 6939714) is ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is RXPVAANKJVKBED-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2O4S/c1-2-19-13(16)10-5-7-14(8-6-10)9-11-3-4-12(20-11)15(17)18/h3-4,10H,2,5-9H2,1H3/p+1.
What are the key properties of ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 6939714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).