3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid

C13H21N5O3 — CID 63137499

IUPAC3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCCC(C)(C(=O)O)C1)c1nncn1C
InChIInChI=1S/C13H21N5O3/c1-9(10-16-14-8-17(10)3)15-12(21)18-6-4-5-13(2,7-18)11(19)20/h8-9H,4-7H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyRVEPLINTLGXXTQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.77
Rot. Bonds3

About 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid

3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 63137499) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID63137499
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCCC(C)(C(=O)O)C1)c1nncn1C
InChIInChI=1S/C13H21N5O3/c1-9(10-16-14-8-17(10)3)15-12(21)18-6-4-5-13(2,7-18)11(19)20/h8-9H,4-7H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyRVEPLINTLGXXTQ-UHFFFAOYSA-N
XLogP0.77
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid (CID 63137499) is 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid is CC(NC(=O)N1CCCC(C)(C(=O)O)C1)c1nncn1C.
What is the InChIKey of 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is RVEPLINTLGXXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-9(10-16-14-8-17(10)3)15-12(21)18-6-4-5-13(2,7-18)11(19)20/h8-9H,4-7H2,1-3H3,(H,15,21)(H,19,20).
What are the key properties of 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63137499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).