1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

C17H21N5O4 — CID 95200964

IUPAC1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCCOC(=O)c1ccc(N2CCC[C@@H](Cn3cc(C(=O)O)nn3)C2)nc1
InChIInChI=1S/C17H21N5O4/c1-2-26-17(25)13-5-6-15(18-8-13)21-7-3-4-12(9-21)10-22-11-14(16(23)24)19-20-22/h5-6,8,11-12H,2-4,7,9-10H2,1H3,(H,23,24)/t12-/m1/s1
InChIKeyWNJADZOSBWIZNK-GFCCVEGCSA-N
MW359.39 g/mol
LogP1.46
Rot. Bonds6

About 1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 95200964) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID95200964
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCCOC(=O)c1ccc(N2CCC[C@@H](Cn3cc(C(=O)O)nn3)C2)nc1
InChIInChI=1S/C17H21N5O4/c1-2-26-17(25)13-5-6-15(18-8-13)21-7-3-4-12(9-21)10-22-11-14(16(23)24)19-20-22/h5-6,8,11-12H,2-4,7,9-10H2,1H3,(H,23,24)/t12-/m1/s1
InChIKeyWNJADZOSBWIZNK-GFCCVEGCSA-N
XLogP1.46
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid with MolForge

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Related Compounds

1-[[1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56704880
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 62371889
ethyl 6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 115657940
ethyl 6-[4-(cyclopentylmethyl)-3-oxopiperazin-1-yl]pyridine-3-carboxylate
CID 133390714
ethyl 6-[(3S)-3-(methanesulfonamido)piperidin-1-yl]pyridine-3-carboxylate
CID 36834270
1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95210088
2-[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl]acetic acid
CID 79610114
1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56714395
ethyl 6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 86777154
1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95208639
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 95200964) is 1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is CCOC(=O)c1ccc(N2CCC[C@@H](Cn3cc(C(=O)O)nn3)C2)nc1.
What is the InChIKey of 1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is WNJADZOSBWIZNK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-2-26-17(25)13-5-6-15(18-8-13)21-7-3-4-12(9-21)10-22-11-14(16(23)24)19-20-22/h5-6,8,11-12H,2-4,7,9-10H2,1H3,(H,23,24)/t12-/m1/s1.
What are the key properties of 1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 359.39 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 95200964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).