ethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate

C15H19NO5 — CID 87923964

IUPACethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)N1CC2=C(CCCC2)C1=O
InChIInChI=1S/C15H19NO5/c1-3-21-15(20)12(9(2)17)14(19)16-8-10-6-4-5-7-11(10)13(16)18/h12H,3-8H2,1-2H3
InChIKeyOGOHAWPBKFADIR-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.99
Rot. Bonds4

About ethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate

ethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate (PubChem CID 87923964) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate
PubChem CID87923964
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nameethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)N1CC2=C(CCCC2)C1=O
InChIInChI=1S/C15H19NO5/c1-3-21-15(20)12(9(2)17)14(19)16-8-10-6-4-5-7-11(10)13(16)18/h12H,3-8H2,1-2H3
InChIKeyOGOHAWPBKFADIR-UHFFFAOYSA-N
XLogP0.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate?
The IUPAC name of ethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate (CID 87923964) is ethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate is CCOC(=O)C(C(C)=O)C(=O)N1CC2=C(CCCC2)C1=O.
What is the InChIKey of ethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate?
The InChIKey is OGOHAWPBKFADIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-21-15(20)12(9(2)17)14(19)16-8-10-6-4-5-7-11(10)13(16)18/h12H,3-8H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate?
ethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate has a molecular weight of 293.32 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate is sourced from PubChem (CID 87923964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).