ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate

C12H13F2NO3 — CID 142696968

IUPACethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate
SMILESCCOC(=O)CCc1ccc(F)c(C(N)=O)c1F
InChIInChI=1S/C12H13F2NO3/c1-2-18-9(16)6-4-7-3-5-8(13)10(11(7)14)12(15)17/h3,5H,2,4,6H2,1H3,(H2,15,17)
InChIKeyDFEWACSGLUQWJE-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.56
Rot. Bonds5

About ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate

ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate (PubChem CID 142696968) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate
PubChem CID142696968
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Nameethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate
SMILESCCOC(=O)CCc1ccc(F)c(C(N)=O)c1F
InChIInChI=1S/C12H13F2NO3/c1-2-18-9(16)6-4-7-3-5-8(13)10(11(7)14)12(15)17/h3,5H,2,4,6H2,1H3,(H2,15,17)
InChIKeyDFEWACSGLUQWJE-UHFFFAOYSA-N
XLogP1.56
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate?
The IUPAC name of ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate (CID 142696968) is ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate?
The canonical SMILES for ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate is CCOC(=O)CCc1ccc(F)c(C(N)=O)c1F.
What is the InChIKey of ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate?
The InChIKey is DFEWACSGLUQWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-2-18-9(16)6-4-7-3-5-8(13)10(11(7)14)12(15)17/h3,5H,2,4,6H2,1H3,(H2,15,17).
What are the key properties of ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate?
ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate has a molecular weight of 257.24 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate is sourced from PubChem (CID 142696968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).