3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid

C13H13F2NO3 — CID 81362386

IUPAC3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(F)cc1F)C1CC1
InChIInChI=1S/C13H13F2NO3/c14-8-3-4-9(10(15)5-8)13(19)16-11(6-12(17)18)7-1-2-7/h3-5,7,11H,1-2,6H2,(H,16,19)(H,17,18)
InChIKeyJVZYLWNXVJIKOR-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.95
Rot. Bonds5

About 3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid

3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid (PubChem CID 81362386) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid
PubChem CID81362386
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(F)cc1F)C1CC1
InChIInChI=1S/C13H13F2NO3/c14-8-3-4-9(10(15)5-8)13(19)16-11(6-12(17)18)7-1-2-7/h3-5,7,11H,1-2,6H2,(H,16,19)(H,17,18)
InChIKeyJVZYLWNXVJIKOR-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-2-fluoro-4-hydroxybenzamide
CID 107677141
3-cyclopropyl-3-[(2,3-dichlorobenzoyl)amino]propanoic acid
CID 81362646
3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 81362814
N-(2-amino-1-cyclopropylethyl)-2-fluorobenzamide
CID 65188796
3-cyclopropyl-3-[(4-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 114038732
N-(2-amino-1-cyclopentylethyl)-4-fluoro-2-methylbenzamide
CID 106737696
2,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 93032270
N-(1-aminopropan-2-yl)-2,4-difluorobenzamide
CID 63731532
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
N-(2-amino-1-cyclohexylethyl)-2-bromo-4-fluorobenzamide
CID 81486052
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide
CID 18421751
N-cyclobutyl-2,4-difluorobenzamide
CID 70247338

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid (CID 81362386) is 3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid is O=C(O)CC(NC(=O)c1ccc(F)cc1F)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid?
The InChIKey is JVZYLWNXVJIKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c14-8-3-4-9(10(15)5-8)13(19)16-11(6-12(17)18)7-1-2-7/h3-5,7,11H,1-2,6H2,(H,16,19)(H,17,18).
What are the key properties of 3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid?
3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid has a molecular weight of 269.25 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 81362386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).