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

C13H21N5O3 — CID 63331120

IUPAC3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCn1cnnc1CCNC(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C13H21N5O3/c1-13(11(19)20)5-3-7-18(8-13)12(21)14-6-4-10-16-15-9-17(10)2/h9H,3-8H2,1-2H3,(H,14,21)(H,19,20)
InChIKeyKPAWOUSUDOMBIV-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.25
Rot. Bonds4

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

3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 63331120) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID63331120
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCn1cnnc1CCNC(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C13H21N5O3/c1-13(11(19)20)5-3-7-18(8-13)12(21)14-6-4-10-16-15-9-17(10)2/h9H,3-8H2,1-2H3,(H,14,21)(H,19,20)
InChIKeyKPAWOUSUDOMBIV-UHFFFAOYSA-N
XLogP0.25
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid (CID 63331120) is 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid is Cn1cnnc1CCNC(=O)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is KPAWOUSUDOMBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-13(11(19)20)5-3-7-18(8-13)12(21)14-6-4-10-16-15-9-17(10)2/h9H,3-8H2,1-2H3,(H,14,21)(H,19,20).
What are the key properties of 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63331120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).