4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid

C12H15NO5 — CID 3254722

IUPAC4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C12H15NO5/c14-8(15)2-1-5-13-11(16)9-6-3-4-7(18-6)10(9)12(13)17/h6-7,9-10H,1-5H2,(H,14,15)
InChIKeyFOHSNFBJZWGBMS-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.01
Rot. Bonds4

About 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid

4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid (PubChem CID 3254722) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid
PubChem CID3254722
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C12H15NO5/c14-8(15)2-1-5-13-11(16)9-6-3-4-7(18-6)10(9)12(13)17/h6-7,9-10H,1-5H2,(H,14,15)
InChIKeyFOHSNFBJZWGBMS-UHFFFAOYSA-N
XLogP0.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.01
H-Bond Donors ≤ 51
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 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid?
The IUPAC name of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid (CID 3254722) is 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid.
What is the SMILES notation for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid?
The canonical SMILES for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid is O=C(O)CCCN1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid?
The InChIKey is FOHSNFBJZWGBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c14-8(15)2-1-5-13-11(16)9-6-3-4-7(18-6)10(9)12(13)17/h6-7,9-10H,1-5H2,(H,14,15).
What are the key properties of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid?
4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)butanoic acid is sourced from PubChem (CID 3254722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).