(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid

C14H15NO6 — CID 130364172

IUPAC(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid
SMILESCC1=CC(O/C=C2/C(=O)N(C(=O)O)C3CCCC23)OC1=O
InChIInChI=1S/C14H15NO6/c1-7-5-11(21-13(7)17)20-6-9-8-3-2-4-10(8)15(12(9)16)14(18)19/h5-6,8,10-11H,2-4H2,1H3,(H,18,19)/b9-6+
InChIKeyIMFQFTHZTRYPBT-RMKNXTFCSA-N
MW293.28 g/mol
LogP1.40
Rot. Bonds2

About (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid

(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid (PubChem CID 130364172) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid
PubChem CID130364172
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid
SMILESCC1=CC(O/C=C2/C(=O)N(C(=O)O)C3CCCC23)OC1=O
InChIInChI=1S/C14H15NO6/c1-7-5-11(21-13(7)17)20-6-9-8-3-2-4-10(8)15(12(9)16)14(18)19/h5-6,8,10-11H,2-4H2,1H3,(H,18,19)/b9-6+
InChIKeyIMFQFTHZTRYPBT-RMKNXTFCSA-N
XLogP1.40
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid?
The IUPAC name of (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid (CID 130364172) is (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid.
What is the SMILES notation for (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid?
The canonical SMILES for (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid is CC1=CC(O/C=C2/C(=O)N(C(=O)O)C3CCCC23)OC1=O.
What is the InChIKey of (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid?
The InChIKey is IMFQFTHZTRYPBT-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H15NO6/c1-7-5-11(21-13(7)17)20-6-9-8-3-2-4-10(8)15(12(9)16)14(18)19/h5-6,8,10-11H,2-4H2,1H3,(H,18,19)/b9-6+.
What are the key properties of (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid?
(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid is sourced from PubChem (CID 130364172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).