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

C19H22ClFN2O3 — CID 72895649

IUPAC(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ccc(F)cc1Cl)N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H22ClFN2O3/c20-16-7-13(21)5-6-15(16)17(24)23-9-12-8-22(14-3-1-2-4-14)10-19(12,11-23)18(25)26/h5-7,12,14H,1-4,8-11H2,(H,25,26)/t12-,19-/m0/s1
InChIKeyXCSIIZWDVKJCIY-BUXKBTBVSA-N
MW380.85 g/mol
LogP2.88
Rot. Bonds3

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

(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72895649) has the molecular formula C19H22ClFN2O3 and a molecular weight of 380.85 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72895649
Molecular FormulaC19H22ClFN2O3
Molecular Weight380.85 g/mol
Exact Mass380.13
IUPAC Name(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ccc(F)cc1Cl)N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H22ClFN2O3/c20-16-7-13(21)5-6-15(16)17(24)23-9-12-8-22(14-3-1-2-4-14)10-19(12,11-23)18(25)26/h5-7,12,14H,1-4,8-11H2,(H,25,26)/t12-,19-/m0/s1
InChIKeyXCSIIZWDVKJCIY-BUXKBTBVSA-N
XLogP2.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3aS,6aS)-2-cyclopentyl-5-(2,4-difluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72866439
(3aR,6aR)-2-cyclopentyl-5-(2,4-difluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133135966
(3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72883180
(3aR,6aR)-2-cyclopentyl-5-(2,3,4-trifluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133112554
(3aR,6aR)-5-(2,5-difluorobenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72858768
(3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133120155
(3aS,6aS)-2-cyclopentyl-5-[2-(dimethylamino)benzoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72904835
(3aS,6aS)-2-cyclopentyl-5-(5-methyl-1H-imidazole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50968427
(3aR,6aR)-5-(2-chlorobenzoyl)-2-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887203
(3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133138127
(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608526
(3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72907958

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72895649) is (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(c1ccc(F)cc1Cl)N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is XCSIIZWDVKJCIY-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H22ClFN2O3/c20-16-7-13(21)5-6-15(16)17(24)23-9-12-8-22(14-3-1-2-4-14)10-19(12,11-23)18(25)26/h5-7,12,14H,1-4,8-11H2,(H,25,26)/t12-,19-/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 380.85 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72895649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).