methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate

C13H22N4O3 — CID 103720880

IUPACmethyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCCCCC(C)NC(=O)Cn1cc(C(=O)OC)nn1
InChIInChI=1S/C13H22N4O3/c1-4-5-6-7-10(2)14-12(18)9-17-8-11(15-16-17)13(19)20-3/h8,10H,4-7,9H2,1-3H3,(H,14,18)
InChIKeyLZBXSXIJYHROSQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.15
Rot. Bonds8

About methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate

methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 103720880) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID103720880
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Namemethyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCCCCC(C)NC(=O)Cn1cc(C(=O)OC)nn1
InChIInChI=1S/C13H22N4O3/c1-4-5-6-7-10(2)14-12(18)9-17-8-11(15-16-17)13(19)20-3/h8,10H,4-7,9H2,1-3H3,(H,14,18)
InChIKeyLZBXSXIJYHROSQ-UHFFFAOYSA-N
XLogP1.15
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 113247997
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
methyl 1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylate
CID 103642831
methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103107669
2-(4-aminopyrazol-1-yl)-N-heptan-2-ylacetamide
CID 43575022
methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241471
methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate
CID 107344698
2-[4-(diethoxymethyl)triazol-1-yl]-N-pentan-2-ylacetamide
CID 66216759
1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 113493695
methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate
CID 103107543
2-[4-(methylaminomethyl)triazol-1-yl]-N-pentan-2-ylacetamide
CID 66192119
methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103107579

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate (CID 103720880) is methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate is CCCCCC(C)NC(=O)Cn1cc(C(=O)OC)nn1.
What is the InChIKey of methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is LZBXSXIJYHROSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-5-6-7-10(2)14-12(18)9-17-8-11(15-16-17)13(19)20-3/h8,10H,4-7,9H2,1-3H3,(H,14,18).
What are the key properties of methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate?
methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 103720880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).