[2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate

C12H11F2NO3 — CID 2344638

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)NC1CC1
InChIInChI=1S/C12H11F2NO3/c13-7-1-4-9(10(14)5-7)12(17)18-6-11(16)15-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,16)
InChIKeyYNOIPTRKOYGMCT-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.40
Rot. Bonds4

About [2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate

[2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2344638) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2344638
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)NC1CC1
InChIInChI=1S/C12H11F2NO3/c13-7-1-4-9(10(14)5-7)12(17)18-6-11(16)15-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,16)
InChIKeyYNOIPTRKOYGMCT-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate (CID 2344638) is [2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate is O=C(COC(=O)c1ccc(F)cc1F)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is YNOIPTRKOYGMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-7-1-4-9(10(14)5-7)12(17)18-6-11(16)15-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,16).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 255.22 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2344638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).