(3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

C17H15N3O5 — CID 56888205

IUPAC(3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESO=C1NC[C@@]2(C(=O)O)CN(C(=O)c3cc(-c4ccccc4)no3)C[C@@H]12
InChIInChI=1S/C17H15N3O5/c21-14-11-7-20(9-17(11,8-18-14)16(23)24)15(22)13-6-12(19-25-13)10-4-2-1-3-5-10/h1-6,11H,7-9H2,(H,18,21)(H,23,24)/t11-,17+/m0/s1
InChIKeyRHBGTGHMVOOENM-APPDUMDISA-N
MW341.32 g/mol
LogP0.61
Rot. Bonds3

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

(3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 56888205) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is (3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID56888205
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name(3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESO=C1NC[C@@]2(C(=O)O)CN(C(=O)c3cc(-c4ccccc4)no3)C[C@@H]12
InChIInChI=1S/C17H15N3O5/c21-14-11-7-20(9-17(11,8-18-14)16(23)24)15(22)13-6-12(19-25-13)10-4-2-1-3-5-10/h1-6,11H,7-9H2,(H,18,21)(H,23,24)/t11-,17+/m0/s1
InChIKeyRHBGTGHMVOOENM-APPDUMDISA-N
XLogP0.61
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-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-fluoro-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259427
3-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119257353
(3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952058
(3aS,6aR)-5-(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56902215
1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine-3-carboxylic acid
CID 119167795
[4-(hydroxymethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 60956875
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 56749202
[4-(methylamino)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone;hydrochloride
CID 119563333
(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
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 120804819
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 155499872
[4-(1-methylimidazol-2-yl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 70761884

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 56888205) is (3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-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)c3cc(-c4ccccc4)no3)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is RHBGTGHMVOOENM-APPDUMDISA-N. The full InChI is InChI=1S/C17H15N3O5/c21-14-11-7-20(9-17(11,8-18-14)16(23)24)15(22)13-6-12(19-25-13)10-4-2-1-3-5-10/h1-6,11H,7-9H2,(H,18,21)(H,23,24)/t11-,17+/m0/s1.
What are the key properties of (3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 341.32 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-oxo-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 56888205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).