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

C13H13ClN2O4 — CID 124676693

IUPACethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CN(c2ccccc2Cl)C(=O)C(=O)N1
InChIInChI=1S/C13H13ClN2O4/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-/m0/s1
InChIKeyVKDPPAHJYFBNLO-VIFPVBQESA-N
MW296.71 g/mol
LogP0.73
Rot. Bonds3

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

ethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate (PubChem CID 124676693) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is ethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate
PubChem CID124676693
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Nameethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CN(c2ccccc2Cl)C(=O)C(=O)N1
InChIInChI=1S/C13H13ClN2O4/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-/m0/s1
InChIKeyVKDPPAHJYFBNLO-VIFPVBQESA-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 (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate
CID 124676690
ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate
CID 124676696
ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate
CID 119053580
ethyl 1-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 47005232
ethyl 4-(2-methoxyethyl)-5,6-dioxopiperazine-2-carboxylate
CID 119053586
ethyl 1-(2-amino-3-chlorobenzoyl)piperidine-4-carboxylate
CID 115540184
ethyl 1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873791
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
CID 168518356
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl 4-benzoylpiperazine-2-carboxylate
CID 18412087
ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077638
ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758468

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate?
The IUPAC name of ethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate (CID 124676693) is ethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate is CCOC(=O)[C@@H]1CN(c2ccccc2Cl)C(=O)C(=O)N1.
What is the InChIKey of ethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate?
The InChIKey is VKDPPAHJYFBNLO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13ClN2O4/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-/m0/s1.
What are the key properties of ethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate?
ethyl (2S)-4-(2-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 (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate is sourced from PubChem (CID 124676693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).