(2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate

C19H22N2O6 — CID 166865410

IUPAC(2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate
SMILESC=C(ON(C)C(=O)CCCC(=O)ON1C(=O)C=CC1=O)C1CC2C=CC1C2
InChIInChI=1S/C19H22N2O6/c1-12(15-11-13-6-7-14(15)10-13)26-20(2)16(22)4-3-5-19(25)27-21-17(23)8-9-18(21)24/h6-9,13-15H,1,3-5,10-11H2,2H3
InChIKeyBJYOOJGYHQVSIH-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.66
Rot. Bonds8

About (2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate

(2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate (PubChem CID 166865410) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate
PubChem CID166865410
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name(2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate
SMILESC=C(ON(C)C(=O)CCCC(=O)ON1C(=O)C=CC1=O)C1CC2C=CC1C2
InChIInChI=1S/C19H22N2O6/c1-12(15-11-13-6-7-14(15)10-13)26-20(2)16(22)4-3-5-19(25)27-21-17(23)8-9-18(21)24/h6-9,13-15H,1,3-5,10-11H2,2H3
InChIKeyBJYOOJGYHQVSIH-UHFFFAOYSA-N
XLogP1.66
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

[[5-(2,5-Dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155120329
[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] (4Z)-cyclooct-4-ene-1-carboxylate
CID 163425031
[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] (4E)-cyclooct-4-ene-1-carboxylate
CID 163425032
[[5-(2,5-Dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-ene-1-carboxylate
CID 163425033
[[5-(2,5-Dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 163508309
(2,5-Dioxopyrrolidin-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate
CID 166865389

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate (CID 166865410) is (2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate is C=C(ON(C)C(=O)CCCC(=O)ON1C(=O)C=CC1=O)C1CC2C=CC1C2.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate?
The InChIKey is BJYOOJGYHQVSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-12(15-11-13-6-7-14(15)10-13)26-20(2)16(22)4-3-5-19(25)27-21-17(23)8-9-18(21)24/h6-9,13-15H,1,3-5,10-11H2,2H3.
What are the key properties of (2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate?
(2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate has a molecular weight of 374.39 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 5-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethenoxy-methylamino]-5-oxopentanoate is sourced from PubChem (CID 166865410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).