5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H17NO6 — CID 19914075

IUPAC5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CCn2cccc2C(=O)c2ccco2)C(=O)O1
InChIInChI=1S/C17H17NO6/c1-17(2)23-15(20)11(16(21)24-17)7-9-18-8-3-5-12(18)14(19)13-6-4-10-22-13/h3-6,8,10-11H,7,9H2,1-2H3
InChIKeyKAGNKMFJTGITLE-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.15
Rot. Bonds5

About 5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 19914075) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID19914075
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CCn2cccc2C(=O)c2ccco2)C(=O)O1
InChIInChI=1S/C17H17NO6/c1-17(2)23-15(20)11(16(21)24-17)7-9-18-8-3-5-12(18)14(19)13-6-4-10-22-13/h3-6,8,10-11H,7,9H2,1-2H3
InChIKeyKAGNKMFJTGITLE-UHFFFAOYSA-N
XLogP2.15
TPSA87.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 19914075) is 5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(CCn2cccc2C(=O)c2ccco2)C(=O)O1.
What is the InChIKey of 5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KAGNKMFJTGITLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-17(2)23-15(20)11(16(21)24-17)7-9-18-8-3-5-12(18)14(19)13-6-4-10-22-13/h3-6,8,10-11H,7,9H2,1-2H3.
What are the key properties of 5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 331.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(furan-2-carbonyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 19914075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).