2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid

C12H18N4O3 — CID 83198185

IUPAC2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)c2cn[nH]n2)C1
InChIInChI=1S/C12H18N4O3/c1-12(2,11(18)19)8-4-3-5-16(7-8)10(17)9-6-13-15-14-9/h6,8H,3-5,7H2,1-2H3,(H,18,19)(H,13,14,15)
InChIKeyKJGLFRASEJERPV-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.77
Rot. Bonds3

About 2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid

2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid (PubChem CID 83198185) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid
PubChem CID83198185
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)c2cn[nH]n2)C1
InChIInChI=1S/C12H18N4O3/c1-12(2,11(18)19)8-4-3-5-16(7-8)10(17)9-6-13-15-14-9/h6,8H,3-5,7H2,1-2H3,(H,18,19)(H,13,14,15)
InChIKeyKJGLFRASEJERPV-UHFFFAOYSA-N
XLogP0.77
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(6-bromopyridine-3-carbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198667
2-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198260
1-(2H-triazole-4-carbonyl)piperidine-3,4-dicarboxylic acid
CID 112568004
[(3R)-3-aminopyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 115301640
N,N-diethyl-1-(2H-triazole-4-carbonyl)piperidine-3-carboxamide
CID 74232620
N-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]methanesulfonamide
CID 113226212
azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
(3-propan-2-ylpyrrolidin-1-yl)-(2H-triazol-4-yl)methanone
CID 115686992
(3-methoxypyrrolidin-1-yl)-(2H-triazol-4-yl)methanone
CID 103536935
2-[1-(2,2-difluoroethylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197298
2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198634
2-methyl-2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 83197337

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid (CID 83198185) is 2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(C(=O)c2cn[nH]n2)C1.
What is the InChIKey of 2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid?
The InChIKey is KJGLFRASEJERPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-12(2,11(18)19)8-4-3-5-16(7-8)10(17)9-6-13-15-14-9/h6,8H,3-5,7H2,1-2H3,(H,18,19)(H,13,14,15).
What are the key properties of 2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid?
2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83198185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).