diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate

C14H15F2NO5 — CID 59587668

IUPACdiethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1c(F)cccc1F)C(=O)OCC
InChIInChI=1S/C14H15F2NO5/c1-3-21-13(19)11(14(20)22-4-2)17-12(18)10-8(15)6-5-7-9(10)16/h5-7,11H,3-4H2,1-2H3,(H,17,18)
InChIKeyHSVLDJKKEBIBHD-UHFFFAOYSA-N
MW315.27 g/mol
LogP1.19
Rot. Bonds6

About diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate

diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate (PubChem CID 59587668) has the molecular formula C14H15F2NO5 and a molecular weight of 315.27 g/mol. Its IUPAC name is diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate
PubChem CID59587668
Molecular FormulaC14H15F2NO5
Molecular Weight315.27 g/mol
Exact Mass315.09
IUPAC Namediethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1c(F)cccc1F)C(=O)OCC
InChIInChI=1S/C14H15F2NO5/c1-3-21-13(19)11(14(20)22-4-2)17-12(18)10-8(15)6-5-7-9(10)16/h5-7,11H,3-4H2,1-2H3,(H,17,18)
InChIKeyHSVLDJKKEBIBHD-UHFFFAOYSA-N
XLogP1.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate
CID 124560460
ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 66843057
ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate
CID 124854483
ethyl 2,6-difluorobenzoate
CID 519631
2,6-difluoro-N-(3-oxopentan-2-yl)benzamide
CID 64991673
[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate
CID 22212268
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid
CID 61498833
heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate
CID 91717559
N-(2-chloro-1-methoxyethyl)-2,6-difluorobenzamide
CID 10999433
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate (CID 59587668) is diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate is CCOC(=O)C(NC(=O)c1c(F)cccc1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate?
The InChIKey is HSVLDJKKEBIBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO5/c1-3-21-13(19)11(14(20)22-4-2)17-12(18)10-8(15)6-5-7-9(10)16/h5-7,11H,3-4H2,1-2H3,(H,17,18).
What are the key properties of diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate?
diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate has a molecular weight of 315.27 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate is sourced from PubChem (CID 59587668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).