2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid

C15H17NO5 — CID 114512897

IUPAC2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid
SMILESCCC1CC2C(=O)N(Cc3occc3C(=O)O)C(=O)C2C1
InChIInChI=1S/C15H17NO5/c1-2-8-5-10-11(6-8)14(18)16(13(10)17)7-12-9(15(19)20)3-4-21-12/h3-4,8,10-11H,2,5-7H2,1H3,(H,19,20)
InChIKeyWWHSCPJPNSPUEJ-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.90
Rot. Bonds4

About 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid

2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid (PubChem CID 114512897) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid
PubChem CID114512897
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid
SMILESCCC1CC2C(=O)N(Cc3occc3C(=O)O)C(=O)C2C1
InChIInChI=1S/C15H17NO5/c1-2-8-5-10-11(6-8)14(18)16(13(10)17)7-12-9(15(19)20)3-4-21-12/h3-4,8,10-11H,2,5-7H2,1H3,(H,19,20)
InChIKeyWWHSCPJPNSPUEJ-UHFFFAOYSA-N
XLogP1.90
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.90
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 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid (CID 114512897) is 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid is CCC1CC2C(=O)N(Cc3occc3C(=O)O)C(=O)C2C1.
What is the InChIKey of 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid?
The InChIKey is WWHSCPJPNSPUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-8-5-10-11(6-8)14(18)16(13(10)17)7-12-9(15(19)20)3-4-21-12/h3-4,8,10-11H,2,5-7H2,1H3,(H,19,20).
What are the key properties of 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid?
2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 114512897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).