[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate

C19H17F2NO4 — CID 46816147

IUPAC[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2NO4/c1-12(23)17(9-13-5-3-2-4-6-13)22-18(24)11-26-19(25)14-7-8-15(20)16(21)10-14/h2-8,10,17H,9,11H2,1H3,(H,22,24)
InChIKeyJPPWLCKYAHMDPH-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.44
Rot. Bonds7

About [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate

[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate (PubChem CID 46816147) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate
PubChem CID46816147
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2NO4/c1-12(23)17(9-13-5-3-2-4-6-13)22-18(24)11-26-19(25)14-7-8-15(20)16(21)10-14/h2-8,10,17H,9,11H2,1H3,(H,22,24)
InChIKeyJPPWLCKYAHMDPH-UHFFFAOYSA-N
XLogP2.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxybenzoate
CID 7862103
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-phenoxybenzoate
CID 7838118
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-(trifluoromethoxy)benzoate
CID 8661680
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] quinoxaline-6-carboxylate
CID 7677365
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-propoxybenzoate
CID 7211954
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-propoxybenzoate
CID 7211953
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-amino-4-chlorobenzoate
CID 7864614
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2-fluorophenoxy)acetate
CID 9140307
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708447
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018457
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-methoxybenzoate
CID 7811805

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate?
The IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate (CID 46816147) is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate?
The canonical SMILES for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate is CC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate?
The InChIKey is JPPWLCKYAHMDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO4/c1-12(23)17(9-13-5-3-2-4-6-13)22-18(24)11-26-19(25)14-7-8-15(20)16(21)10-14/h2-8,10,17H,9,11H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate?
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate has a molecular weight of 361.34 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate is sourced from PubChem (CID 46816147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).