1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid

C17H22N4O4 — CID 129470143

IUPAC1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCc1ccc([C@H]2C[C@H](C)CCN2C(=O)Cn2cc(C(=O)O)nn2)o1
InChIInChI=1S/C17H22N4O4/c1-3-12-4-5-15(25-12)14-8-11(2)6-7-21(14)16(22)10-20-9-13(17(23)24)18-19-20/h4-5,9,11,14H,3,6-8,10H2,1-2H3,(H,23,24)/t11-,14-/m1/s1
InChIKeyYBNURCDAKQCRMD-BXUZGUMPSA-N
MW346.39 g/mol
LogP2.13
Rot. Bonds5

About 1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 129470143) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID129470143
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCc1ccc([C@H]2C[C@H](C)CCN2C(=O)Cn2cc(C(=O)O)nn2)o1
InChIInChI=1S/C17H22N4O4/c1-3-12-4-5-15(25-12)14-8-11(2)6-7-21(14)16(22)10-20-9-13(17(23)24)18-19-20/h4-5,9,11,14H,3,6-8,10H2,1-2H3,(H,23,24)/t11-,14-/m1/s1
InChIKeyYBNURCDAKQCRMD-BXUZGUMPSA-N
XLogP2.13
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid with MolForge

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Related Compounds

1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 138038114
1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 97059346
2-ethyl-6-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidine-1-carbonyl]pyridazin-3-one
CID 97059361
1-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 71926194
1-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 71993139
(2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 129378101
1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 129469988
1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 107414892
1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66290172
1-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66288927
1-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289334
1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 114539319

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid (CID 129470143) is 1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid is CCc1ccc([C@H]2C[C@H](C)CCN2C(=O)Cn2cc(C(=O)O)nn2)o1.
What is the InChIKey of 1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is YBNURCDAKQCRMD-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-3-12-4-5-15(25-12)14-8-11(2)6-7-21(14)16(22)10-20-9-13(17(23)24)18-19-20/h4-5,9,11,14H,3,6-8,10H2,1-2H3,(H,23,24)/t11-,14-/m1/s1.
What are the key properties of 1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 129470143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).