3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid

C18H29N3O4 — CID 120700193

IUPAC3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cnn(CC(C)C)c2C)(C(=O)O)C1(C)C
InChIInChI=1S/C18H29N3O4/c1-7-25-14-8-18(16(23)24,17(14,5)6)20-15(22)13-9-19-21(12(13)4)10-11(2)3/h9,11,14H,7-8,10H2,1-6H3,(H,20,22)(H,23,24)
InChIKeyZMQDQVSTNZDVFZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.24
Rot. Bonds7

About 3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 120700193) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID120700193
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cnn(CC(C)C)c2C)(C(=O)O)C1(C)C
InChIInChI=1S/C18H29N3O4/c1-7-25-14-8-18(16(23)24,17(14,5)6)20-15(22)13-9-19-21(12(13)4)10-11(2)3/h9,11,14H,7-8,10H2,1-6H3,(H,20,22)(H,23,24)
InChIKeyZMQDQVSTNZDVFZ-UHFFFAOYSA-N
XLogP2.24
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120512739
trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)cyclobutane-1-carboxylic acid
CID 129468241
3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclobutane-1-carboxylic acid
CID 120700463
1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700132
trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402570
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid
CID 120977631
1-[(3-bromo-2-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699615
1-[(2-bromo-4-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699481
3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120700438
3-ethoxy-2,2-dimethyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120699633
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699248

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 120700193) is 3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cnn(CC(C)C)c2C)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is ZMQDQVSTNZDVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-7-25-14-8-18(16(23)24,17(14,5)6)20-15(22)13-9-19-21(12(13)4)10-11(2)3/h9,11,14H,7-8,10H2,1-6H3,(H,20,22)(H,23,24).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 351.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).