4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid

C10H14N2O4 — CID 103255547

IUPAC4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid
SMILESCC(=CCNC1CCC(=O)NC1=O)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-6(10(15)16)4-5-11-7-2-3-8(13)12-9(7)14/h4,7,11H,2-3,5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyAHULMMFPPIVVAE-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.59
Rot. Bonds4

About 4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid

4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid (PubChem CID 103255547) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid
PubChem CID103255547
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid
SMILESCC(=CCNC1CCC(=O)NC1=O)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-6(10(15)16)4-5-11-7-2-3-8(13)12-9(7)14/h4,7,11H,2-3,5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyAHULMMFPPIVVAE-UHFFFAOYSA-N
XLogP-0.59
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid (CID 103255547) is 4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid is CC(=CCNC1CCC(=O)NC1=O)C(=O)O.
What is the InChIKey of 4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid?
The InChIKey is AHULMMFPPIVVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6(10(15)16)4-5-11-7-2-3-8(13)12-9(7)14/h4,7,11H,2-3,5H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid?
4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103255547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).