(2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate

C13H18N2O5 — CID 88597832

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate
SMILESC=CC(=O)NC(CCCC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H18N2O5/c1-3-5-6-9(14-10(16)4-2)13(19)20-15-11(17)7-8-12(15)18/h4,9H,2-3,5-8H2,1H3,(H,14,16)
InChIKeySMFBVMVCTJFUNE-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.45
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate

(2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate (PubChem CID 88597832) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate
PubChem CID88597832
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate
SMILESC=CC(=O)NC(CCCC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H18N2O5/c1-3-5-6-9(14-10(16)4-2)13(19)20-15-11(17)7-8-12(15)18/h4,9H,2-3,5-8H2,1H3,(H,14,16)
InChIKeySMFBVMVCTJFUNE-UHFFFAOYSA-N
XLogP0.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dioxopyrrolidin-1-yl N2,N6-diacetyllysinate
CID 59434220
N-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)prop-2-enamide
CID 2762590
(2,5-Dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate
CID 18339260
(2,5-Dioxopyrrolidin-1-yl) 6-(2-methylprop-2-enoylamino)hexanoate
CID 18671261
(2,5-Dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)hexanoate
CID 19391139
(2,5-Dioxopyrrolidin-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
CID 23082419
(2,5-Dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 23290647
N-alpha-Acetyl-L-norleucine succinimidyl ester (Ac-L-Nle-OSu)
CID 51340331
(2,5-Dioxopyrrolidin-1-yl) 6-acetamido-2-(methoxycarbonylamino)hexanoate
CID 58871710
(2,5-Dioxopyrrolidin-1-yl) 2,6-bis(propanoylamino)hexanoate
CID 59537015
1-Hydroxypyrrolidine-2,5-dione;2-(prop-2-enoylamino)hexanoic acid
CID 68116869
2-(2,5-Dioxopyrrolidin-1-yl)-6-(prop-2-enoylamino)hexanoic acid
CID 69006843

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate (CID 88597832) is (2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate is C=CC(=O)NC(CCCC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate?
The InChIKey is SMFBVMVCTJFUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-5-6-9(14-10(16)4-2)13(19)20-15-11(17)7-8-12(15)18/h4,9H,2-3,5-8H2,1H3,(H,14,16).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate?
(2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate has a molecular weight of 282.30 g/mol, XLogP of 0.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate is sourced from PubChem (CID 88597832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).