2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid

C12H11FN2O3 — CID 79273239

IUPAC2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid
SMILESC#CCN(CC(=O)O)c1ccc(F)cc1C(N)=O
InChIInChI=1S/C12H11FN2O3/c1-2-5-15(7-11(16)17)10-4-3-8(13)6-9(10)12(14)18/h1,3-4,6H,5,7H2,(H2,14,18)(H,16,17)
InChIKeyQDLBRTKXDANIAE-UHFFFAOYSA-N
MW250.23 g/mol
LogP0.45
Rot. Bonds5

About 2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid

2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid (PubChem CID 79273239) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid.

Molecular Properties

Compound Name2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid
PubChem CID79273239
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid
SMILESC#CCN(CC(=O)O)c1ccc(F)cc1C(N)=O
InChIInChI=1S/C12H11FN2O3/c1-2-5-15(7-11(16)17)10-4-3-8(13)6-9(10)12(14)18/h1,3-4,6H,5,7H2,(H2,14,18)(H,16,17)
InChIKeyQDLBRTKXDANIAE-UHFFFAOYSA-N
XLogP0.45
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid?
The IUPAC name of 2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid (CID 79273239) is 2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid.
What is the SMILES notation for 2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid?
The canonical SMILES for 2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid is C#CCN(CC(=O)O)c1ccc(F)cc1C(N)=O.
What is the InChIKey of 2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid?
The InChIKey is QDLBRTKXDANIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-2-5-15(7-11(16)17)10-4-3-8(13)6-9(10)12(14)18/h1,3-4,6H,5,7H2,(H2,14,18)(H,16,17).
What are the key properties of 2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid?
2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid has a molecular weight of 250.23 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid is sourced from PubChem (CID 79273239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).