1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid

C13H15NO4 — CID 81163476

IUPAC1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid
SMILESO=C1C2CC=CCC2C(=O)N1C1(C(=O)O)CCC1
InChIInChI=1S/C13H15NO4/c15-10-8-4-1-2-5-9(8)11(16)14(10)13(12(17)18)6-3-7-13/h1-2,8-9H,3-7H2,(H,17,18)
InChIKeyRPBHZHWXZHCCBX-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.94
Rot. Bonds2

About 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid

1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid (PubChem CID 81163476) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid
PubChem CID81163476
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid
SMILESO=C1C2CC=CCC2C(=O)N1C1(C(=O)O)CCC1
InChIInChI=1S/C13H15NO4/c15-10-8-4-1-2-5-9(8)11(16)14(10)13(12(17)18)6-3-7-13/h1-2,8-9H,3-7H2,(H,17,18)
InChIKeyRPBHZHWXZHCCBX-UHFFFAOYSA-N
XLogP0.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid (CID 81163476) is 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid is O=C1C2CC=CCC2C(=O)N1C1(C(=O)O)CCC1.
What is the InChIKey of 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid?
The InChIKey is RPBHZHWXZHCCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-10-8-4-1-2-5-9(8)11(16)14(10)13(12(17)18)6-3-7-13/h1-2,8-9H,3-7H2,(H,17,18).
What are the key properties of 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid?
1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81163476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).