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

C14H19NO6 — CID 114512304

IUPAC2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid
SMILESCCC1CC2C(=O)N(C(CCC(=O)O)C(=O)O)C(=O)C2C1
InChIInChI=1S/C14H19NO6/c1-2-7-5-8-9(6-7)13(19)15(12(8)18)10(14(20)21)3-4-11(16)17/h7-10H,2-6H2,1H3,(H,16,17)(H,20,21)
InChIKeyKDMJKWPTYQUIRJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.73
Rot. Bonds6

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

2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid (PubChem CID 114512304) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid.

Molecular Properties

Compound Name2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid
PubChem CID114512304
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid
SMILESCCC1CC2C(=O)N(C(CCC(=O)O)C(=O)O)C(=O)C2C1
InChIInChI=1S/C14H19NO6/c1-2-7-5-8-9(6-7)13(19)15(12(8)18)10(14(20)21)3-4-11(16)17/h7-10H,2-6H2,1H3,(H,16,17)(H,20,21)
InChIKeyKDMJKWPTYQUIRJ-UHFFFAOYSA-N
XLogP0.73
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
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)pentanedioic acid?
The IUPAC name of 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid (CID 114512304) is 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid.
What is the SMILES notation for 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid?
The canonical SMILES for 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid is CCC1CC2C(=O)N(C(CCC(=O)O)C(=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)pentanedioic acid?
The InChIKey is KDMJKWPTYQUIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-2-7-5-8-9(6-7)13(19)15(12(8)18)10(14(20)21)3-4-11(16)17/h7-10H,2-6H2,1H3,(H,16,17)(H,20,21).
What are the key properties of 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid?
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid has a molecular weight of 297.31 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 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)pentanedioic acid is sourced from PubChem (CID 114512304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).