4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid

C11H15N3O5 — CID 77000526

IUPAC4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCCC1C(=O)NCCN1C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C11H15N3O5/c1-2-7-10(18)12-5-6-14(7)11(19)13-8(15)3-4-9(16)17/h3-4,7H,2,5-6H2,1H3,(H,12,18)(H,16,17)(H,13,15,19)
InChIKeyIJHPJHCITRNGJB-UHFFFAOYSA-N
MW269.26 g/mol
LogP-0.93
Rot. Bonds3

About 4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid

4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid (PubChem CID 77000526) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid
PubChem CID77000526
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCCC1C(=O)NCCN1C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C11H15N3O5/c1-2-7-10(18)12-5-6-14(7)11(19)13-8(15)3-4-9(16)17/h3-4,7H,2,5-6H2,1H3,(H,12,18)(H,16,17)(H,13,15,19)
InChIKeyIJHPJHCITRNGJB-UHFFFAOYSA-N
XLogP-0.93
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobutanoic acid
CID 63605268
N-(2-chloropropanoyl)-2-ethyl-3-oxopiperazine-1-carboxamide
CID 55215582
(2R)-2-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]pentanoic acid
CID 107566992
2-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64816757
(2S)-N-(2,2-diphenylpropyl)-2-ethyl-3-oxopiperazine-1-carboxamide
CID 125435737
2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide
CID 115617005
3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 63603860
2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-methylamino]acetic acid
CID 55217318
(2R)-2-ethyl-N-[(2S)-2-methoxy-2-phenylethyl]-3-oxopiperazine-1-carboxamide
CID 95759828
(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide
CID 95240750
3-ethyl-4-(3-methyl-2-propan-2-ylbutanoyl)piperazin-2-one
CID 114282285
4-(2-bromopropanoyl)-3-ethylpiperazin-2-one
CID 107905248

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid (CID 77000526) is 4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid is CCC1C(=O)NCCN1C(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is IJHPJHCITRNGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-2-7-10(18)12-5-6-14(7)11(19)13-8(15)3-4-9(16)17/h3-4,7H,2,5-6H2,1H3,(H,12,18)(H,16,17)(H,13,15,19).
What are the key properties of 4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 269.26 g/mol, XLogP of -0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77000526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).