(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate

C15H20N2O6 — CID 139457947

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
SMILESCN(CCCCCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C15H20N2O6/c1-16(12(19)6-5-11-18)10-4-2-3-7-15(22)23-17-13(20)8-9-14(17)21/h5-6,11H,2-4,7-10H2,1H3/b6-5-
InChIKeyODUVJJJNFNKVIK-WAYWQWQTSA-N
MW324.33 g/mol
LogP0.37
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate (PubChem CID 139457947) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
PubChem CID139457947
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
SMILESCN(CCCCCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C15H20N2O6/c1-16(12(19)6-5-11-18)10-4-2-3-7-15(22)23-17-13(20)8-9-14(17)21/h5-6,11H,2-4,7-10H2,1H3/b6-5-
InChIKeyODUVJJJNFNKVIK-WAYWQWQTSA-N
XLogP0.37
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate (CID 139457947) is (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate is CN(CCCCCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The InChIKey is ODUVJJJNFNKVIK-WAYWQWQTSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-16(12(19)6-5-11-18)10-4-2-3-7-15(22)23-17-13(20)8-9-14(17)21/h5-6,11H,2-4,7-10H2,1H3/b6-5-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate has a molecular weight of 324.33 g/mol, XLogP of 0.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate is sourced from PubChem (CID 139457947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).