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

C14H19NO5 — CID 114513604

IUPACethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C14H19NO5/c1-3-20-12(17)6-9(16)7-15-13(18)10-4-8(2)5-11(10)14(15)19/h8,10-11H,3-7H2,1-2H3
InChIKeyXNKMEMHBUCMRLO-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.54
Rot. Bonds5

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

ethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate (PubChem CID 114513604) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate
PubChem CID114513604
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nameethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C14H19NO5/c1-3-20-12(17)6-9(16)7-15-13(18)10-4-8(2)5-11(10)14(15)19/h8,10-11H,3-7H2,1-2H3
InChIKeyXNKMEMHBUCMRLO-UHFFFAOYSA-N
XLogP0.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate (CID 114513604) is ethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CN1C(=O)C2CC(C)CC2C1=O.
What is the InChIKey of ethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate?
The InChIKey is XNKMEMHBUCMRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-20-12(17)6-9(16)7-15-13(18)10-4-8(2)5-11(10)14(15)19/h8,10-11H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate?
ethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate has a molecular weight of 281.31 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate is sourced from PubChem (CID 114513604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).