[4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate

C14H17NO4 — CID 58350463

IUPAC[4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate
SMILESC=CC1CC(C=C)C2C(=O)N(COC(C)=O)C(=O)C12
InChIInChI=1S/C14H17NO4/c1-4-9-6-10(5-2)12-11(9)13(17)15(14(12)18)7-19-8(3)16/h4-5,9-12H,1-2,6-7H2,3H3
InChIKeyVDVYJVCYMJKLMZ-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.12
Rot. Bonds4

About [4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate

[4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate (PubChem CID 58350463) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is [4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate.

Molecular Properties

Compound Name[4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate
PubChem CID58350463
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name[4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate
SMILESC=CC1CC(C=C)C2C(=O)N(COC(C)=O)C(=O)C12
InChIInChI=1S/C14H17NO4/c1-4-9-6-10(5-2)12-11(9)13(17)15(14(12)18)7-19-8(3)16/h4-5,9-12H,1-2,6-7H2,3H3
InChIKeyVDVYJVCYMJKLMZ-UHFFFAOYSA-N
XLogP1.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate?
The IUPAC name of [4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate (CID 58350463) is [4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate.
What is the SMILES notation for [4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate?
The canonical SMILES for [4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate is C=CC1CC(C=C)C2C(=O)N(COC(C)=O)C(=O)C12.
What is the InChIKey of [4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate?
The InChIKey is VDVYJVCYMJKLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-9-6-10(5-2)12-11(9)13(17)15(14(12)18)7-19-8(3)16/h4-5,9-12H,1-2,6-7H2,3H3.
What are the key properties of [4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate?
[4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate has a molecular weight of 263.29 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]methyl acetate is sourced from PubChem (CID 58350463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).