(3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H23FN2O3 — CID 72874978

IUPAC(3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ccccc1F)N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H23FN2O3/c20-16-8-4-3-7-15(16)17(23)22-10-13-9-21(14-5-1-2-6-14)11-19(13,12-22)18(24)25/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,24,25)/t13-,19-/m0/s1
InChIKeyGZXUXGUBTCAEOO-DJJJIMSYSA-N
MW346.40 g/mol
LogP2.23
Rot. Bonds3

About (3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72874978) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is (3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72874978
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name(3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ccccc1F)N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H23FN2O3/c20-16-8-4-3-7-15(16)17(23)22-10-13-9-21(14-5-1-2-6-14)11-19(13,12-22)18(24)25/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,24,25)/t13-,19-/m0/s1
InChIKeyGZXUXGUBTCAEOO-DJJJIMSYSA-N
XLogP2.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-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

(5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97392310
(3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 97528203
3-[2-(2,4,5-Trifluorobenzoyl)-2,7-diazaspiro[4.4]nonan-7-yl]propanoic acid
CID 172437261
(3aR*,6aR*)-2-(4-methylbenzoyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72868101
(3aS*,6aS*)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72837414
(3aS*,6aS*)-2-cyclopentyl-5-(4-methylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72839845
(3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-(3,5-difluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72842134
(3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-(3,4,5-trifluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72905426
(3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[2-(3-fluorophenyl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72907276
(3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127021384
[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022214
[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022543

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72874978) is (3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(c1ccccc1F)N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GZXUXGUBTCAEOO-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H23FN2O3/c20-16-8-4-3-7-15(16)17(23)22-10-13-9-21(14-5-1-2-6-14)11-19(13,12-22)18(24)25/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,24,25)/t13-,19-/m0/s1.
What are the key properties of (3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 346.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-cyclopentyl-5-(2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72874978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).