3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid

C19H24N4O4 — CID 120700402

IUPAC3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cn(-c3cccc(C)c3)nn2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H24N4O4/c1-5-27-15-10-19(17(25)26,18(15,3)4)20-16(24)14-11-23(22-21-14)13-8-6-7-12(2)9-13/h6-9,11,15H,5,10H2,1-4H3,(H,20,24)(H,25,26)
InChIKeyDBXZKACZMXGOBR-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.96
Rot. Bonds6

About 3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 120700402) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID120700402
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cn(-c3cccc(C)c3)nn2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H24N4O4/c1-5-27-15-10-19(17(25)26,18(15,3)4)20-16(24)14-11-23(22-21-14)13-8-6-7-12(2)9-13/h6-9,11,15H,5,10H2,1-4H3,(H,20,24)(H,25,26)
InChIKeyDBXZKACZMXGOBR-UHFFFAOYSA-N
XLogP1.96
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700613
3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120700438
3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120700023
1-[(2-bromo-4-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699481
cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674914
trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402570
3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699248
N-[2-(ethylamino)ethyl]-1-(3-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 119506900
3-ethoxy-1-[(5-fluoropyridine-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699717
1-[(3-bromo-2-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699615
trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid
CID 129402613
1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide
CID 71880566

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 120700402) is 3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cn(-c3cccc(C)c3)nn2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is DBXZKACZMXGOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-5-27-15-10-19(17(25)26,18(15,3)4)20-16(24)14-11-23(22-21-14)13-8-6-7-12(2)9-13/h6-9,11,15H,5,10H2,1-4H3,(H,20,24)(H,25,26).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 372.43 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).