3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid

C15H17ClFNO3 — CID 155960079

IUPAC3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)C(NC(=O)c1cccc(F)c1Cl)C1CC1
InChIInChI=1S/C15H17ClFNO3/c1-15(2,14(20)21)12(8-6-7-8)18-13(19)9-4-3-5-10(17)11(9)16/h3-5,8,12H,6-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWXJGVINUZUILHL-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.10
Rot. Bonds5

About 3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid

3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid (PubChem CID 155960079) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid
PubChem CID155960079
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)C(NC(=O)c1cccc(F)c1Cl)C1CC1
InChIInChI=1S/C15H17ClFNO3/c1-15(2,14(20)21)12(8-6-7-8)18-13(19)9-4-3-5-10(17)11(9)16/h3-5,8,12H,6-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWXJGVINUZUILHL-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 81362000
2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 81361459
2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 81453778
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004822
methyl 2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxypropanoate
CID 81462130
N-(1-cyclopropylethyl)-2,3-difluorobenzamide
CID 62648544
2-chloro-3-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 81461590
3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid
CID 75513392
4-[(2-chloro-3-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 81453598
2-chloro-3-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 81461356
2-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859993
2-chloro-3-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119388266

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid (CID 155960079) is 3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid is CC(C)(C(=O)O)C(NC(=O)c1cccc(F)c1Cl)C1CC1.
What is the InChIKey of 3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid?
The InChIKey is WXJGVINUZUILHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-15(2,14(20)21)12(8-6-7-8)18-13(19)9-4-3-5-10(17)11(9)16/h3-5,8,12H,6-7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid?
3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid has a molecular weight of 313.76 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorobenzoyl)amino]-3-cyclopropyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155960079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).