3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid

C12H15NO4 — CID 100980887

IUPAC3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid
SMILESCN1C(=O)[C@H]2[C@H](CC=C[C@H]2CCC(=O)O)C1=O
InChIInChI=1S/C12H15NO4/c1-13-11(16)8-4-2-3-7(5-6-9(14)15)10(8)12(13)17/h2-3,7-8,10H,4-6H2,1H3,(H,14,15)/t7-,8-,10+/m0/s1
InChIKeyXANJRVVQZYOKRU-OYNCUSHFSA-N
MW237.25 g/mol
LogP0.66
Rot. Bonds3

About 3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid

3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid (PubChem CID 100980887) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid
PubChem CID100980887
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid
SMILESCN1C(=O)[C@H]2[C@H](CC=C[C@H]2CCC(=O)O)C1=O
InChIInChI=1S/C12H15NO4/c1-13-11(16)8-4-2-3-7(5-6-9(14)15)10(8)12(13)17/h2-3,7-8,10H,4-6H2,1H3,(H,14,15)/t7-,8-,10+/m0/s1
InChIKeyXANJRVVQZYOKRU-OYNCUSHFSA-N
XLogP0.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.66
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 3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid?
The IUPAC name of 3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid (CID 100980887) is 3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid.
What is the SMILES notation for 3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid?
The canonical SMILES for 3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid is CN1C(=O)[C@H]2[C@H](CC=C[C@H]2CCC(=O)O)C1=O.
What is the InChIKey of 3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid?
The InChIKey is XANJRVVQZYOKRU-OYNCUSHFSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13-11(16)8-4-2-3-7(5-6-9(14)15)10(8)12(13)17/h2-3,7-8,10H,4-6H2,1H3,(H,14,15)/t7-,8-,10+/m0/s1.
What are the key properties of 3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid?
3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid is sourced from PubChem (CID 100980887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).