1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate

C14H17NO4 — CID 20668163

IUPAC1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H17NO4/c1-3-12(16)19-9(2)8-15-13(17)10-6-4-5-7-11(10)14(15)18/h3-5,9-11H,1,6-8H2,2H3
InChIKeyGFTGXKQBXXDMCY-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.06
Rot. Bonds4

About 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate

1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate (PubChem CID 20668163) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate
PubChem CID20668163
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H17NO4/c1-3-12(16)19-9(2)8-15-13(17)10-6-4-5-7-11(10)14(15)18/h3-5,9-11H,1,6-8H2,2H3
InChIKeyGFTGXKQBXXDMCY-UHFFFAOYSA-N
XLogP1.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate?
The IUPAC name of 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate (CID 20668163) is 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate.
What is the SMILES notation for 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate?
The canonical SMILES for 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate is C=CC(=O)OC(C)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate?
The InChIKey is GFTGXKQBXXDMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-12(16)19-9(2)8-15-13(17)10-6-4-5-7-11(10)14(15)18/h3-5,9-11H,1,6-8H2,2H3.
What are the key properties of 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate?
1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate has a molecular weight of 263.29 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate is sourced from PubChem (CID 20668163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).