ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate

C13H13ClN2O4 — CID 124676696

IUPACethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN(c2cccc(Cl)c2)C(=O)C(=O)N1
InChIInChI=1S/C13H13ClN2O4/c1-2-20-13(19)10-7-16(12(18)11(17)15-10)9-5-3-4-8(14)6-9/h3-6,10H,2,7H2,1H3,(H,15,17)/t10-/m1/s1
InChIKeyANVPGWJQXRRFSR-SNVBAGLBSA-N
MW296.71 g/mol
LogP0.73
Rot. Bonds3

About ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate

ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate (PubChem CID 124676696) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate
PubChem CID124676696
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Nameethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN(c2cccc(Cl)c2)C(=O)C(=O)N1
InChIInChI=1S/C13H13ClN2O4/c1-2-20-13(19)10-7-16(12(18)11(17)15-10)9-5-3-4-8(14)6-9/h3-6,10H,2,7H2,1H3,(H,15,17)/t10-/m1/s1
InChIKeyANVPGWJQXRRFSR-SNVBAGLBSA-N
XLogP0.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 50.73
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-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate
CID 124676690
ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate
CID 119053580
ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate
CID 23052901
ethyl 1-[1-(3-chlorophenyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 17152941
ethyl 2-[[3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoacetate
CID 16921016
ethyl 4-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 55575078
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 4-(2-methoxyethyl)-5,6-dioxopiperazine-2-carboxylate
CID 119053586
ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 129452952
ethyl 3-(3-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360299
ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 40975505

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate?
The IUPAC name of ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate (CID 124676696) is ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate?
The canonical SMILES for ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate is CCOC(=O)[C@H]1CN(c2cccc(Cl)c2)C(=O)C(=O)N1.
What is the InChIKey of ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate?
The InChIKey is ANVPGWJQXRRFSR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-2-20-13(19)10-7-16(12(18)11(17)15-10)9-5-3-4-8(14)6-9/h3-6,10H,2,7H2,1H3,(H,15,17)/t10-/m1/s1.
What are the key properties of ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate?
ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate has a molecular weight of 296.71 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate is sourced from PubChem (CID 124676696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).