(3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

C17H18N2O6 — CID 56898618

IUPAC(3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESO=C1NC[C@@]2(C(=O)O)CN(C(=O)CCc3ccc4c(c3)OCO4)C[C@@H]12
InChIInChI=1S/C17H18N2O6/c20-14(4-2-10-1-3-12-13(5-10)25-9-24-12)19-6-11-15(21)18-7-17(11,8-19)16(22)23/h1,3,5,11H,2,4,6-9H2,(H,18,21)(H,22,23)/t11-,17+/m0/s1
InChIKeyLDZVKJJBKNIGPU-APPDUMDISA-N
MW346.34 g/mol
LogP0.01
Rot. Bonds4

About (3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

(3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 56898618) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID56898618
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESO=C1NC[C@@]2(C(=O)O)CN(C(=O)CCc3ccc4c(c3)OCO4)C[C@@H]12
InChIInChI=1S/C17H18N2O6/c20-14(4-2-10-1-3-12-13(5-10)25-9-24-12)19-6-11-15(21)18-7-17(11,8-19)16(22)23/h1,3,5,11H,2,4,6-9H2,(H,18,21)(H,22,23)/t11-,17+/m0/s1
InChIKeyLDZVKJJBKNIGPU-APPDUMDISA-N
XLogP0.01
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic 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-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
(3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56902763
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
(3aS,7aS)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627462
2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid
CID 56880040
1-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]imidazolidin-2-one
CID 95591095
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 78081792

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 56898618) is (3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is O=C1NC[C@@]2(C(=O)O)CN(C(=O)CCc3ccc4c(c3)OCO4)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is LDZVKJJBKNIGPU-APPDUMDISA-N. The full InChI is InChI=1S/C17H18N2O6/c20-14(4-2-10-1-3-12-13(5-10)25-9-24-12)19-6-11-15(21)18-7-17(11,8-19)16(22)23/h1,3,5,11H,2,4,6-9H2,(H,18,21)(H,22,23)/t11-,17+/m0/s1.
What are the key properties of (3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 56898618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).