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

C13H21N3O4 — CID 103974046

IUPAC2-ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid
SMILESCCOC(=O)C(Cc1ncnn1C)(CC(C)C)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-5-20-12(19)13(11(17)18,6-9(2)3)7-10-14-8-15-16(10)4/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeySIGYDZLFOWHYQM-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.04
Rot. Bonds7

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

2-ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid (PubChem CID 103974046) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid
PubChem CID103974046
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid
SMILESCCOC(=O)C(Cc1ncnn1C)(CC(C)C)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-5-20-12(19)13(11(17)18,6-9(2)3)7-10-14-8-15-16(10)4/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeySIGYDZLFOWHYQM-UHFFFAOYSA-N
XLogP1.04
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.04
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-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid (CID 103974046) is 2-ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid is CCOC(=O)C(Cc1ncnn1C)(CC(C)C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid?
The InChIKey is SIGYDZLFOWHYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-5-20-12(19)13(11(17)18,6-9(2)3)7-10-14-8-15-16(10)4/h8-9H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid?
2-ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid is sourced from PubChem (CID 103974046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).