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

C21H26N2O5 — CID 72909597

IUPAC(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)ccc1C
InChIInChI=1S/C21H26N2O5/c1-13-6-7-15(8-17(13)28-2)19(25)23-10-16-9-22(18(24)14-4-3-5-14)11-21(16,12-23)20(26)27/h6-8,14,16H,3-5,9-12H2,1-2H3,(H,26,27)/t16-,21-/m1/s1
InChIKeyDGFJDSUNTINHES-IIBYNOLFSA-N
MW386.45 g/mol
LogP1.79
Rot. Bonds4

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

(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72909597) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72909597
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)ccc1C
InChIInChI=1S/C21H26N2O5/c1-13-6-7-15(8-17(13)28-2)19(25)23-10-16-9-22(18(24)14-4-3-5-14)11-21(16,12-23)20(26)27/h6-8,14,16H,3-5,9-12H2,1-2H3,(H,26,27)/t16-,21-/m1/s1
InChIKeyDGFJDSUNTINHES-IIBYNOLFSA-N
XLogP1.79
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 74237586
(3aR,6aR)-2-(cyclopentanecarbonyl)-5-(3,5-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72849691
cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72882792
(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 55183162
(3aS,7aS)-2-(3-cyclopentyloxy-4-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628863
(3aS,6aR)-2-(3-fluoro-4-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681939
[(3S)-3-hydroxypiperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 93033672
(3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 63393366
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 120986529
cyclohexyl-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110801028
2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681043

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72909597) is (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COc1cc(C(=O)N2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)ccc1C.
What is the InChIKey of (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is DGFJDSUNTINHES-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13-6-7-15(8-17(13)28-2)19(25)23-10-16-9-22(18(24)14-4-3-5-14)11-21(16,12-23)20(26)27/h6-8,14,16H,3-5,9-12H2,1-2H3,(H,26,27)/t16-,21-/m1/s1.
What are the key properties of (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72909597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).