3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H19NO4 — CID 68783811

IUPAC3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(CN2C(=O)C3=CCCCC3C2=O)C1C(=O)O
InChIInChI=1S/C15H19NO4/c1-15(2)10(11(15)14(19)20)7-16-12(17)8-5-3-4-6-9(8)13(16)18/h5,9-11H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeySSGXRCJGIULBTF-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.44
Rot. Bonds3

About 3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 68783811) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID68783811
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(CN2C(=O)C3=CCCCC3C2=O)C1C(=O)O
InChIInChI=1S/C15H19NO4/c1-15(2)10(11(15)14(19)20)7-16-12(17)8-5-3-4-6-9(8)13(16)18/h5,9-11H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeySSGXRCJGIULBTF-UHFFFAOYSA-N
XLogP1.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 68783811) is 3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(CN2C(=O)C3=CCCCC3C2=O)C1C(=O)O.
What is the InChIKey of 3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is SSGXRCJGIULBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2)10(11(15)14(19)20)7-16-12(17)8-5-3-4-6-9(8)13(16)18/h5,9-11H,3-4,6-7H2,1-2H3,(H,19,20).
What are the key properties of 3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 68783811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).