methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate

C13H15ClFNO3 — CID 71921089

IUPACmethyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H15ClFNO3/c1-13(2,12(18)19-3)7-16-11(17)8-5-4-6-9(15)10(8)14/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyOORNLMJGSLHACG-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.41
Rot. Bonds4

About methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate

methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate (PubChem CID 71921089) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate
PubChem CID71921089
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Namemethyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H15ClFNO3/c1-13(2,12(18)19-3)7-16-11(17)8-5-4-6-9(15)10(8)14/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyOORNLMJGSLHACG-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate 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-chloro-3-fluoro-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)benzamide
CID 110002736
methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate
CID 103492546
2-chloro-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 83030652
4-[(2-chloro-3-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 81453598
2-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-fluorobenzamide
CID 106276529
N-(3-amino-2,2-dimethylpropyl)-2,3-difluorobenzamide
CID 115365588
2-chloro-3-fluoro-N-(2-hydroxy-3-methylbutyl)benzamide
CID 113268438
3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81367390
methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride
CID 119789369
2-chloro-N-(5-chloropentyl)-3-fluorobenzamide
CID 107321260
2-chloro-N-(cyclooctylmethyl)-3-fluorobenzamide
CID 173284973
N-[2-(2-bromoethoxy)ethyl]-2-chloro-3-fluorobenzamide
CID 114309236

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate (CID 71921089) is methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNC(=O)c1cccc(F)c1Cl.
What is the InChIKey of methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate?
The InChIKey is OORNLMJGSLHACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-13(2,12(18)19-3)7-16-11(17)8-5-4-6-9(15)10(8)14/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate?
methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate has a molecular weight of 287.72 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate is sourced from PubChem (CID 71921089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).