3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

C22H30N2O5 — CID 138385423

IUPAC3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCC(C)CN1CC2CN(C(=O)c3cccc4c3OCCO4)CC2(CCC(=O)O)C1
InChIInChI=1S/C22H30N2O5/c1-15(2)10-23-11-16-12-24(14-22(16,13-23)7-6-19(25)26)21(27)17-4-3-5-18-20(17)29-9-8-28-18/h3-5,15-16H,6-14H2,1-2H3,(H,25,26)
InChIKeyPRZCKFUMQPLTSS-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.35
Rot. Bonds6

About 3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (PubChem CID 138385423) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
PubChem CID138385423
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCC(C)CN1CC2CN(C(=O)c3cccc4c3OCCO4)CC2(CCC(=O)O)C1
InChIInChI=1S/C22H30N2O5/c1-15(2)10-23-11-16-12-24(14-22(16,13-23)7-6-19(25)26)21(27)17-4-3-5-18-20(17)29-9-8-28-18/h3-5,15-16H,6-14H2,1-2H3,(H,25,26)
InChIKeyPRZCKFUMQPLTSS-UHFFFAOYSA-N
XLogP2.35
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-(3-methylbutyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 169417167
methyl (3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 164690604
[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 97369190
2,3-dihydro-1,4-benzodioxin-5-yl-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 52537836
[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 119593436
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
2,3-dihydro-1,4-benzodioxin-5-yl-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506782
2,3-dihydro-1,4-benzodioxin-5-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746515
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258529
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 102938298
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80503914
N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide
CID 110133091

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The IUPAC name of 3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (CID 138385423) is 3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The canonical SMILES for 3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is CC(C)CN1CC2CN(C(=O)c3cccc4c3OCCO4)CC2(CCC(=O)O)C1.
What is the InChIKey of 3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The InChIKey is PRZCKFUMQPLTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-15(2)10-23-11-16-12-24(14-22(16,13-23)7-6-19(25)26)21(27)17-4-3-5-18-20(17)29-9-8-28-18/h3-5,15-16H,6-14H2,1-2H3,(H,25,26).
What are the key properties of 3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid has a molecular weight of 402.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is sourced from PubChem (CID 138385423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).