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

C14H17NO5 — CID 87923930

IUPACmethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate
SMILESCOC(=O)C(C(C)=O)C(=O)N1CC2=C(CCCC2)C1=O
InChIInChI=1S/C14H17NO5/c1-8(16)11(14(19)20-2)13(18)15-7-9-5-3-4-6-10(9)12(15)17/h11H,3-7H2,1-2H3
InChIKeyILYLNGXLDVHSNI-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.60
Rot. Bonds3

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

methyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate (PubChem CID 87923930) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate
PubChem CID87923930
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate
SMILESCOC(=O)C(C(C)=O)C(=O)N1CC2=C(CCCC2)C1=O
InChIInChI=1S/C14H17NO5/c1-8(16)11(14(19)20-2)13(18)15-7-9-5-3-4-6-10(9)12(15)17/h11H,3-7H2,1-2H3
InChIKeyILYLNGXLDVHSNI-UHFFFAOYSA-N
XLogP0.60
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.60
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 methyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate?
The IUPAC name of methyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate (CID 87923930) is methyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate.
What is the SMILES notation for methyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate?
The canonical SMILES for methyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate is COC(=O)C(C(C)=O)C(=O)N1CC2=C(CCCC2)C1=O.
What is the InChIKey of methyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate?
The InChIKey is ILYLNGXLDVHSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8(16)11(14(19)20-2)13(18)15-7-9-5-3-4-6-10(9)12(15)17/h11H,3-7H2,1-2H3.
What are the key properties of methyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate?
methyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate has a molecular weight of 279.29 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-isoindole-2-carbonyl)butanoate is sourced from PubChem (CID 87923930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).