4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid

C13H21N3O4 — CID 76948971

IUPAC4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)CN1CCN(C(=O)NC(=O)C=CC(=O)O)CC1
InChIInChI=1S/C13H21N3O4/c1-10(2)9-15-5-7-16(8-6-15)13(20)14-11(17)3-4-12(18)19/h3-4,10H,5-9H2,1-2H3,(H,18,19)(H,14,17,20)
InChIKeyYWFVLOYXRVDIFT-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.14
Rot. Bonds4

About 4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid

4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid (PubChem CID 76948971) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid
PubChem CID76948971
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)CN1CCN(C(=O)NC(=O)C=CC(=O)O)CC1
InChIInChI=1S/C13H21N3O4/c1-10(2)9-15-5-7-16(8-6-15)13(20)14-11(17)3-4-12(18)19/h3-4,10H,5-9H2,1-2H3,(H,18,19)(H,14,17,20)
InChIKeyYWFVLOYXRVDIFT-UHFFFAOYSA-N
XLogP0.14
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid (CID 76948971) is 4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid is CC(C)CN1CCN(C(=O)NC(=O)C=CC(=O)O)CC1.
What is the InChIKey of 4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is YWFVLOYXRVDIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-10(2)9-15-5-7-16(8-6-15)13(20)14-11(17)3-4-12(18)19/h3-4,10H,5-9H2,1-2H3,(H,18,19)(H,14,17,20).
What are the key properties of 4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid?
4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76948971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).