[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H22N2O7 — CID 155120329

IUPAC[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCN(OC(=O)C1CC2C=CC1C2)C(=O)CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H22N2O7/c1-19(27-18(25)13-10-11-5-6-12(13)9-11)14(21)3-2-4-17(24)26-20-15(22)7-8-16(20)23/h5-6,11-13H,2-4,7-10H2,1H3
InChIKeyYYRYYKNEFHWQGZ-UHFFFAOYSA-N
MW378.38 g/mol
LogP0.89
Rot. Bonds6

About [[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 155120329) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is [[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID155120329
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCN(OC(=O)C1CC2C=CC1C2)C(=O)CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H22N2O7/c1-19(27-18(25)13-10-11-5-6-12(13)9-11)14(21)3-2-4-17(24)26-20-15(22)7-8-16(20)23/h5-6,11-13H,2-4,7-10H2,1H3
InChIKeyYYRYYKNEFHWQGZ-UHFFFAOYSA-N
XLogP0.89
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(Bicyclo[2.2.1]hept-5-en-2-ylcarbonyl)oxy]-2,5-pyrrolidinedione
CID 6420630
(2,5-dioxopyrrolidin-1-yl) (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11644351
(2,5-dioxopyrrolidin-1-yl) (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59968534
(1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 69437846
(1S,2S,4S)-1-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 69437847
1-{[(2S)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]oxy}-2,5-pyrrolidinedione
CID 86725145
[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate
CID 137395391
[[5-(2,5-Dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 163508309
[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] (4Z)-cyclooct-4-ene-1-carboxylate
CID 164080923
[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] (4E)-cyclooct-4-ene-1-carboxylate
CID 164080924
[[5-(2,5-Dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-ene-1-carboxylate
CID 164080925
(2,5-dioxopyrrolidin-1-yl) (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 166084429

Frequently Asked Questions

What is the IUPAC name of [[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 155120329) is [[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CN(OC(=O)C1CC2C=CC1C2)C(=O)CCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of [[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YYRYYKNEFHWQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-19(27-18(25)13-10-11-5-6-12(13)9-11)14(21)3-2-4-17(24)26-20-15(22)7-8-16(20)23/h5-6,11-13H,2-4,7-10H2,1H3.
What are the key properties of [[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 155120329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).