(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate

C13H16ClNO3 — CID 7764951

IUPAC(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H16ClNO3/c1-13(2,3)11(16)7-18-12(17)8-4-5-9(14)10(15)6-8/h4-6H,7,15H2,1-3H3
InChIKeyPBTKYUXSAXKBAP-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.69
Rot. Bonds3

About (3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate

(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate (PubChem CID 7764951) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
PubChem CID7764951
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H16ClNO3/c1-13(2,3)11(16)7-18-12(17)8-4-5-9(14)10(15)6-8/h4-6H,7,15H2,1-3H3
InChIKeyPBTKYUXSAXKBAP-UHFFFAOYSA-N
XLogP2.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate 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

[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968028
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571549
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 47485540
(3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate
CID 94867556
(3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599563
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
CID 16578140
2-cyclobutylethyl 3-amino-4-chlorobenzoate
CID 106202993
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate
CID 2630465

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate (CID 7764951) is (3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate is CC(C)(C)C(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate?
The InChIKey is PBTKYUXSAXKBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(2,3)11(16)7-18-12(17)8-4-5-9(14)10(15)6-8/h4-6H,7,15H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate?
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate has a molecular weight of 269.73 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7764951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).