ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate

C15H17F2N3O4 — CID 125135733

IUPACethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(F)c(F)cc1NC(=O)N1CCNC(=O)[C@@H]1C
InChIInChI=1S/C15H17F2N3O4/c1-3-24-14(22)9-6-10(16)11(17)7-12(9)19-15(23)20-5-4-18-13(21)8(20)2/h6-8H,3-5H2,1-2H3,(H,18,21)(H,19,23)/t8-/m0/s1
InChIKeyRPWFNFROGNKQGH-QMMMGPOBSA-N
MW341.31 g/mol
LogP1.49
Rot. Bonds3

About ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate

ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate (PubChem CID 125135733) has the molecular formula C15H17F2N3O4 and a molecular weight of 341.31 g/mol. Its IUPAC name is ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate
PubChem CID125135733
Molecular FormulaC15H17F2N3O4
Molecular Weight341.31 g/mol
Exact Mass341.12
IUPAC Nameethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(F)c(F)cc1NC(=O)N1CCNC(=O)[C@@H]1C
InChIInChI=1S/C15H17F2N3O4/c1-3-24-14(22)9-6-10(16)11(17)7-12(9)19-15(23)20-5-4-18-13(21)8(20)2/h6-8H,3-5H2,1-2H3,(H,18,21)(H,19,23)/t8-/m0/s1
InChIKeyRPWFNFROGNKQGH-QMMMGPOBSA-N
XLogP1.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

4-methyl-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 63607138
(2R)-N-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 129358763
ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate
CID 115546129
2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 115613470
4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one
CID 63596987
(2R)-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 95147672
4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one
CID 63373788
N-(3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxamide
CID 141012271
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
3-methyl-4-(2,4,6-trimethylbenzoyl)piperazin-2-one
CID 63605892
ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 7126577
N-[1-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 138042664

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate (CID 125135733) is ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1cc(F)c(F)cc1NC(=O)N1CCNC(=O)[C@@H]1C.
What is the InChIKey of ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate?
The InChIKey is RPWFNFROGNKQGH-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H17F2N3O4/c1-3-24-14(22)9-6-10(16)11(17)7-12(9)19-15(23)20-5-4-18-13(21)8(20)2/h6-8H,3-5H2,1-2H3,(H,18,21)(H,19,23)/t8-/m0/s1.
What are the key properties of ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate?
ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate has a molecular weight of 341.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-difluoro-2-[[(2S)-2-methyl-3-oxopiperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 125135733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).