1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C18H24BrNO4 — CID 120699286

IUPAC1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)Cc2ccc(Br)cc2C)(C(=O)O)C1(C)C
InChIInChI=1S/C18H24BrNO4/c1-5-24-14-10-18(16(22)23,17(14,3)4)20-15(21)9-12-6-7-13(19)8-11(12)2/h6-8,14H,5,9-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyIATQREWNXFVWEX-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.07
Rot. Bonds6

About 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699286) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699286
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)Cc2ccc(Br)cc2C)(C(=O)O)C1(C)C
InChIInChI=1S/C18H24BrNO4/c1-5-24-14-10-18(16(22)23,17(14,3)4)20-15(21)9-12-6-7-13(19)8-11(12)2/h6-8,14H,5,9-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyIATQREWNXFVWEX-UHFFFAOYSA-N
XLogP3.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699950
1-[(2-bromo-4-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699481
1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699249
1-[(4-bromothiophene-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700420
3-ethoxy-2,2-dimethyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120699633
1-[(3-bromo-2-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699615
1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530997
3-ethoxy-2,2-dimethyl-1-[3-(5-methyl-1H-indol-3-yl)propanoylamino]cyclobutane-1-carboxylic acid
CID 120699482
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 120700341
1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700441
3-ethoxy-1-[[2-(2-fluoro-5-methylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699491

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699286) is 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)Cc2ccc(Br)cc2C)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is IATQREWNXFVWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-5-24-14-10-18(16(22)23,17(14,3)4)20-15(21)9-12-6-7-13(19)8-11(12)2/h6-8,14H,5,9-10H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 398.30 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).