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

C21H28N2O3 — CID 72837414

IUPAC(3aS,6aS)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cccc(C)c1C(=O)N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C21H28N2O3/c1-14-6-5-7-15(2)18(14)19(24)23-11-16-10-22(17-8-3-4-9-17)12-21(16,13-23)20(25)26/h5-7,16-17H,3-4,8-13H2,1-2H3,(H,25,26)/t16-,21-/m0/s1
InChIKeyBSTHZHRNSUGUHW-KKSFZXQISA-N
MW356.47 g/mol
LogP2.70
Rot. Bonds3

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

(3aS,6aS)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72837414) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3aS,6aS)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72837414
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(3aS,6aS)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cccc(C)c1C(=O)N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C21H28N2O3/c1-14-6-5-7-15(2)18(14)19(24)23-11-16-10-22(17-8-3-4-9-17)12-21(16,13-23)20(25)26/h5-7,16-17H,3-4,8-13H2,1-2H3,(H,25,26)/t16-,21-/m0/s1
InChIKeyBSTHZHRNSUGUHW-KKSFZXQISA-N
XLogP2.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 97528203
(3aR*,6aR*)-2-allyl-5-(3-chloro-2-methylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72856751
(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-(4-methylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72839845
(3aS*,6aS*)-2-cyclopentyl-5-(2-fluorobenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72874978
(3aS*,6aS*)-2-acetyl-5-(4-isobutylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72879493
(3S)-1-(2,3-dihydro-1H-indene-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124467486
(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
1-[5-(3,4-Dimethylbenzoyl)-3A-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-C]pyrrol-2-YL]ethan-1-one
CID 132438763
1-[5-(3-Methylbenzoyl)-3A-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-C]pyrrol-2-YL]ethan-1-one
CID 132438765
(3aS,6aS)-2-(cyclobutylmethyl)-5-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 164630034
(3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 164630811

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72837414) is (3aS,6aS)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)-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-(2,6-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BSTHZHRNSUGUHW-KKSFZXQISA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14-6-5-7-15(2)18(14)19(24)23-11-16-10-22(17-8-3-4-9-17)12-21(16,13-23)20(25)26/h5-7,16-17H,3-4,8-13H2,1-2H3,(H,25,26)/t16-,21-/m0/s1.
What are the key properties of (3aS,6aS)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 356.47 g/mol, XLogP of 2.70, 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-(2,6-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72837414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).