ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate

C13H13FN2O4 — CID 124676690

IUPACethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN(c2ccccc2F)C(=O)C(=O)N1
InChIInChI=1S/C13H13FN2O4/c1-2-20-13(19)9-7-16(12(18)11(17)15-9)10-6-4-3-5-8(10)14/h3-6,9H,2,7H2,1H3,(H,15,17)/t9-/m1/s1
InChIKeyUUXPQDRTIJRNGA-SECBINFHSA-N
MW280.25 g/mol
LogP0.22
Rot. Bonds3

About ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate

ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate (PubChem CID 124676690) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate
PubChem CID124676690
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Nameethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN(c2ccccc2F)C(=O)C(=O)N1
InChIInChI=1S/C13H13FN2O4/c1-2-20-13(19)9-7-16(12(18)11(17)15-9)10-6-4-3-5-8(10)14/h3-6,9H,2,7H2,1H3,(H,15,17)/t9-/m1/s1
InChIKeyUUXPQDRTIJRNGA-SECBINFHSA-N
XLogP0.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate
CID 124676693
ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate
CID 124676696
ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate
CID 119053580
ethyl 2-[4-(2-fluorophenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 24716589
ethyl 2-[(2R)-4-(2-fluorophenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 93321113
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
ethyl 4-(2-methoxyethyl)-5,6-dioxopiperazine-2-carboxylate
CID 119053586
ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3624242
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 3597509
ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate
CID 156777121

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate?
The IUPAC name of ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate (CID 124676690) is ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate?
The canonical SMILES for ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate is CCOC(=O)[C@H]1CN(c2ccccc2F)C(=O)C(=O)N1.
What is the InChIKey of ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate?
The InChIKey is UUXPQDRTIJRNGA-SECBINFHSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-2-20-13(19)9-7-16(12(18)11(17)15-9)10-6-4-3-5-8(10)14/h3-6,9H,2,7H2,1H3,(H,15,17)/t9-/m1/s1.
What are the key properties of ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate?
ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate has a molecular weight of 280.25 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate is sourced from PubChem (CID 124676690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).