2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid

C14H23N3O4 — CID 103974051

IUPAC2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid
SMILESCCOC(=O)C(Cc1ncnn1CC)(CC(C)C)C(=O)O
InChIInChI=1S/C14H23N3O4/c1-5-17-11(15-9-16-17)8-14(12(18)19,7-10(3)4)13(20)21-6-2/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyXTQFAZUUOVBPAU-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.52
Rot. Bonds8

About 2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid

2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid (PubChem CID 103974051) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid
PubChem CID103974051
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid
SMILESCCOC(=O)C(Cc1ncnn1CC)(CC(C)C)C(=O)O
InChIInChI=1S/C14H23N3O4/c1-5-17-11(15-9-16-17)8-14(12(18)19,7-10(3)4)13(20)21-6-2/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyXTQFAZUUOVBPAU-UHFFFAOYSA-N
XLogP1.52
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid (CID 103974051) is 2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid is CCOC(=O)C(Cc1ncnn1CC)(CC(C)C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid?
The InChIKey is XTQFAZUUOVBPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-5-17-11(15-9-16-17)8-14(12(18)19,7-10(3)4)13(20)21-6-2/h9-10H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid?
2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid has a molecular weight of 297.36 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 103974051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).