1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid

C16H18N4O3 — CID 121344751

IUPAC1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)C(n2nccn2)N1C(=O)c1ccccc1
InChIInChI=1S/C16H18N4O3/c1-11-7-8-13(16(22)23)14(20-17-9-10-18-20)19(11)15(21)12-5-3-2-4-6-12/h2-6,9-11,13-14H,7-8H2,1H3,(H,22,23)
InChIKeyBARNEJISLDUYCT-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.80
Rot. Bonds3

About 1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid

1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid (PubChem CID 121344751) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid
PubChem CID121344751
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)C(n2nccn2)N1C(=O)c1ccccc1
InChIInChI=1S/C16H18N4O3/c1-11-7-8-13(16(22)23)14(20-17-9-10-18-20)19(11)15(21)12-5-3-2-4-6-12/h2-6,9-11,13-14H,7-8H2,1H3,(H,22,23)
InChIKeyBARNEJISLDUYCT-UHFFFAOYSA-N
XLogP1.80
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121164762
[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone
CID 102506692
[4-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 129377323
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
pyridin-3-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 121178011
[(1R,4S)-6-hydroxy-5-azabicyclo[2.1.1]hexan-5-yl]-phenylmethanone
CID 15379256
[(2S,7S)-1-benzoyl-2,7-dimethyl-2,3,4,7,8,9-hexahydropyrido[2,3-g]quinolin-6-yl]-phenylmethanone
CID 7053300
[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
[(2S,4S,5R)-4-hydroxy-2,5-dimethylpiperidin-1-yl]-phenylmethanone
CID 7329928
[4-(aminomethyl)phenyl]-(2,5-dimethylpyrrolidin-1-yl)methanone
CID 119345177
(4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129416336
(2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid
CID 167876887

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid (CID 121344751) is 1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid is CC1CCC(C(=O)O)C(n2nccn2)N1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid?
The InChIKey is BARNEJISLDUYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-7-8-13(16(22)23)14(20-17-9-10-18-20)19(11)15(21)12-5-3-2-4-6-12/h2-6,9-11,13-14H,7-8H2,1H3,(H,22,23).
What are the key properties of 1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid?
1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-6-methyl-2-(triazol-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 121344751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).