3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C11H14NO4- — CID 53449645

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESO=C([O-])CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C11H15NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h7-8H,1-6H2,(H,13,14)/p-1
InChIKeyIJLCTNHKIXADOV-UHFFFAOYSA-M
MW224.24 g/mol
LogP-0.70
Rot. Bonds3

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 53449645) has the molecular formula C11H14NO4- and a molecular weight of 224.24 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID53449645
Molecular FormulaC11H14NO4-
Molecular Weight224.24 g/mol
Exact Mass224.09
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESO=C([O-])CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C11H15NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h7-8H,1-6H2,(H,13,14)/p-1
InChIKeyIJLCTNHKIXADOV-UHFFFAOYSA-M
XLogP-0.70
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
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 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 53449645) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is O=C([O-])CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is IJLCTNHKIXADOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h7-8H,1-6H2,(H,13,14)/p-1.
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 224.24 g/mol, XLogP of -0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 53449645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).