ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate

C12H15FN2O3 — CID 79512517

IUPACethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate
SMILESCCOC(=O)CCNc1cccc(F)c1C(N)=O
InChIInChI=1S/C12H15FN2O3/c1-2-18-10(16)6-7-15-9-5-3-4-8(13)11(9)12(14)17/h3-5,15H,2,6-7H2,1H3,(H2,14,17)
InChIKeyCWSBBOWFQBANTH-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.29
Rot. Bonds6

About ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate

ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate (PubChem CID 79512517) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate
PubChem CID79512517
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Nameethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate
SMILESCCOC(=O)CCNc1cccc(F)c1C(N)=O
InChIInChI=1S/C12H15FN2O3/c1-2-18-10(16)6-7-15-9-5-3-4-8(13)11(9)12(14)17/h3-5,15H,2,6-7H2,1H3,(H2,14,17)
InChIKeyCWSBBOWFQBANTH-UHFFFAOYSA-N
XLogP1.29
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate
CID 79520406
ethyl 3-(3-carbamoylanilino)propanoate
CID 114003548
ethyl 3-(5-chloro-2-fluoroanilino)propanoate
CID 43438452
ethyl 3-(2-iodoanilino)propanoate
CID 43174220
ethyl 4-(3-fluoro-2-nitroanilino)butanoate
CID 64575091
ethyl 3-anilinopropanoate
CID 10910393
5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
CID 104683255
2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid
CID 79513210
2-[(2-amino-3-hydroxybutyl)amino]-6-fluorobenzamide
CID 79521990
1-[2-(2-ethoxyethylamino)-6-fluorophenyl]ethanone
CID 78897897
ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate
CID 114882477
2-fluoro-6-(propylamino)benzoic acid
CID 79522268

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate?
The IUPAC name of ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate (CID 79512517) is ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate.
What is the SMILES notation for ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate?
The canonical SMILES for ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate is CCOC(=O)CCNc1cccc(F)c1C(N)=O.
What is the InChIKey of ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate?
The InChIKey is CWSBBOWFQBANTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-2-18-10(16)6-7-15-9-5-3-4-8(13)11(9)12(14)17/h3-5,15H,2,6-7H2,1H3,(H2,14,17).
What are the key properties of ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate?
ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate has a molecular weight of 254.26 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate is sourced from PubChem (CID 79512517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).