(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate

C16H22N2O8 — CID 78323963

IUPAC(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCCCC(=O)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H22N2O8/c1-11(2)15(22)17-9-5-3-4-6-14(21)24-10-25-16(23)26-18-12(19)7-8-13(18)20/h1,3-10H2,2H3,(H,17,22)
InChIKeyURIQXXFCSNHQKI-UHFFFAOYSA-N
MW370.36 g/mol
LogP0.96
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 78323963) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate
PubChem CID78323963
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCCCC(=O)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H22N2O8/c1-11(2)15(22)17-9-5-3-4-6-14(21)24-10-25-16(23)26-18-12(19)7-8-13(18)20/h1,3-10H2,2H3,(H,17,22)
InChIKeyURIQXXFCSNHQKI-UHFFFAOYSA-N
XLogP0.96
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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) 6-(2-methylprop-2-enoylamino)hexanoate
CID 18671261
(2,5-Dioxopyrrolidin-1-yl) 11-(2-methylprop-2-enoylamino)undecanoate
CID 59537174
(2,5-Dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
CID 78323332
(2,5-Dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate
CID 78323333
(2,5-Dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate
CID 90373404
(2,5-Dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373410
1-(2,5-Dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
CID 90373490
1-(2,5-Dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373535
1-(2,5-Dioxopyrrolidin-1-yl)oxycarbonyloxypropyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
CID 90373603
[1-(2,5-Dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373615
1-(2,5-Dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
CID 90373622
[1-(2,5-Dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
CID 90373673

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate (CID 78323963) is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)NCCCCCC(=O)OCOC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate?
The InChIKey is URIQXXFCSNHQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8/c1-11(2)15(22)17-9-5-3-4-6-14(21)24-10-25-16(23)26-18-12(19)7-8-13(18)20/h1,3-10H2,2H3,(H,17,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate?
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 370.36 g/mol, XLogP of 0.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 78323963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).