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

C20H26N2O3 — CID 72839845

IUPAC(3aS,6aS)-2-cyclopentyl-5-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@@H]3CN(C4CCCC4)C[C@]3(C(=O)O)C2)cc1
InChIInChI=1S/C20H26N2O3/c1-14-6-8-15(9-7-14)18(23)22-11-16-10-21(17-4-2-3-5-17)12-20(16,13-22)19(24)25/h6-9,16-17H,2-5,10-13H2,1H3,(H,24,25)/t16-,20-/m0/s1
InChIKeyCWAKVQPCPPTZTI-JXFKEZNVSA-N
MW342.44 g/mol
LogP2.40
Rot. Bonds3

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

(3aS,6aS)-2-cyclopentyl-5-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72839845) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3aS,6aS)-2-cyclopentyl-5-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-cyclopentyl-5-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72839845
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(3aS,6aS)-2-cyclopentyl-5-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@@H]3CN(C4CCCC4)C[C@]3(C(=O)O)C2)cc1
InChIInChI=1S/C20H26N2O3/c1-14-6-8-15(9-7-14)18(23)22-11-16-10-21(17-4-2-3-5-17)12-20(16,13-22)19(24)25/h6-9,16-17H,2-5,10-13H2,1H3,(H,24,25)/t16-,20-/m0/s1
InChIKeyCWAKVQPCPPTZTI-JXFKEZNVSA-N
XLogP2.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR*,6aR*)-2-[4-(hydroxymethyl)benzoyl]-5-(3-methyl-2-buten-1-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72877511
(3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 97528203
(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-(cyclopentylcarbonyl)-5-(3,5-difluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72842134
(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
1-[(3aR,6aR)-2-(3-fluoro-4-methylbenzoyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one
CID 132429348
2-Benzoyl-5-(cyclohexylmethyl)-N,N-dimethyl-octahydropyrrolo[3,4-C]pyrrole-3A-carboxamide
CID 132432347
1-[5-(3-Methylbenzoyl)-3A-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-C]pyrrol-2-YL]ethan-1-one
CID 132438765
1-[2-(3-Fluoro-4-methylbenzoyl)-5-methyl-octahydropyrrolo[3,4-C]pyrrole-3A-carbonyl]pyrrolidine
CID 132449067

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-cyclopentyl-5-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-cyclopentyl-5-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72839845) is (3aS,6aS)-2-cyclopentyl-5-(4-methylbenzoyl)-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-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-cyclopentyl-5-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1ccc(C(=O)N2C[C@@H]3CN(C4CCCC4)C[C@]3(C(=O)O)C2)cc1.
What is the InChIKey of (3aS,6aS)-2-cyclopentyl-5-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is CWAKVQPCPPTZTI-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14-6-8-15(9-7-14)18(23)22-11-16-10-21(17-4-2-3-5-17)12-20(16,13-22)19(24)25/h6-9,16-17H,2-5,10-13H2,1H3,(H,24,25)/t16-,20-/m0/s1.
What are the key properties of (3aS,6aS)-2-cyclopentyl-5-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-cyclopentyl-5-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 2.40, 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-(4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72839845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).