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

C14H18N2O6 — CID 164828674

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate
SMILESO=C/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H18N2O6/c17-10-4-5-11(18)15-9-3-1-2-6-14(21)22-16-12(19)7-8-13(16)20/h4-5,10H,1-3,6-9H2,(H,15,18)/b5-4-
InChIKeyXBSJGKIRONANAY-PLNGDYQASA-N
MW310.31 g/mol
LogP0.03
Rot. Bonds9

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

(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate (PubChem CID 164828674) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate
PubChem CID164828674
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate
SMILESO=C/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H18N2O6/c17-10-4-5-11(18)15-9-3-1-2-6-14(21)22-16-12(19)7-8-13(16)20/h4-5,10H,1-3,6-9H2,(H,15,18)/b5-4-
InChIKeyXBSJGKIRONANAY-PLNGDYQASA-N
XLogP0.03
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.03
H-Bond Donors ≤ 51
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-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate (CID 164828674) is (2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate is O=C/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The InChIKey is XBSJGKIRONANAY-PLNGDYQASA-N. The full InChI is InChI=1S/C14H18N2O6/c17-10-4-5-11(18)15-9-3-1-2-6-14(21)22-16-12(19)7-8-13(16)20/h4-5,10H,1-3,6-9H2,(H,15,18)/b5-4-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate has a molecular weight of 310.31 g/mol, XLogP of 0.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate is sourced from PubChem (CID 164828674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).