5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid

C12H13NO5 — CID 65301366

IUPAC5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCC1(C)CC(=O)N(Cc2cc(C(=O)O)co2)C1=O
InChIInChI=1S/C12H13NO5/c1-12(2)4-9(14)13(11(12)17)5-8-3-7(6-18-8)10(15)16/h3,6H,4-5H2,1-2H3,(H,15,16)
InChIKeyTWHMGAUZUSDPJU-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.26
Rot. Bonds3

About 5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid

5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid (PubChem CID 65301366) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid
PubChem CID65301366
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCC1(C)CC(=O)N(Cc2cc(C(=O)O)co2)C1=O
InChIInChI=1S/C12H13NO5/c1-12(2)4-9(14)13(11(12)17)5-8-3-7(6-18-8)10(15)16/h3,6H,4-5H2,1-2H3,(H,15,16)
InChIKeyTWHMGAUZUSDPJU-UHFFFAOYSA-N
XLogP1.26
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid (CID 65301366) is 5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid is CC1(C)CC(=O)N(Cc2cc(C(=O)O)co2)C1=O.
What is the InChIKey of 5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid?
The InChIKey is TWHMGAUZUSDPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-12(2)4-9(14)13(11(12)17)5-8-3-7(6-18-8)10(15)16/h3,6H,4-5H2,1-2H3,(H,15,16).
What are the key properties of 5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid?
5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 65301366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).