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

C13H21N3O4 — CID 103974479

IUPAC2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCCOC(=O)C(CC)(Cc1ncnn1C(C)C)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-5-13(11(17)18,12(19)20-6-2)7-10-14-8-15-16(10)9(3)4/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyBGDBGLBGKBXOFF-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.45
Rot. Bonds7

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

2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid (PubChem CID 103974479) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
PubChem CID103974479
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCCOC(=O)C(CC)(Cc1ncnn1C(C)C)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-5-13(11(17)18,12(19)20-6-2)7-10-14-8-15-16(10)9(3)4/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyBGDBGLBGKBXOFF-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
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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Related Compounds

diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate
CID 103973062
2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 83149402
4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one
CID 103023319
2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid
CID 79809718
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 106702633
2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 114935310
2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid
CID 103974375
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate
CID 79318323
2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 104814227
3-ethoxy-3-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 116752288

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid (CID 103974479) is 2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid is CCOC(=O)C(CC)(Cc1ncnn1C(C)C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The InChIKey is BGDBGLBGKBXOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-5-13(11(17)18,12(19)20-6-2)7-10-14-8-15-16(10)9(3)4/h8-9H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid?
2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 103974479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).