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

C21H26N2O4 — CID 74237586

IUPAC(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)c(C)c1
InChIInChI=1S/C21H26N2O4/c1-13-6-7-17(14(2)8-13)19(25)23-10-16-9-22(18(24)15-4-3-5-15)11-21(16,12-23)20(26)27/h6-8,15-16H,3-5,9-12H2,1-2H3,(H,26,27)/t16-,21-/m1/s1
InChIKeyAOAWYFKTDAVTAN-IIBYNOLFSA-N
MW370.45 g/mol
LogP2.09
Rot. Bonds3

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

(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 74237586) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID74237586
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)c(C)c1
InChIInChI=1S/C21H26N2O4/c1-13-6-7-17(14(2)8-13)19(25)23-10-16-9-22(18(24)15-4-3-5-15)11-21(16,12-23)20(26)27/h6-8,15-16H,3-5,9-12H2,1-2H3,(H,26,27)/t16-,21-/m1/s1
InChIKeyAOAWYFKTDAVTAN-IIBYNOLFSA-N
XLogP2.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aR)-5-(2-chlorobenzoyl)-2-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887203
(3aR,6aR)-2-(cyclopentanecarbonyl)-5-(3,5-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72849691
(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
(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72882792
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
cyclobutyl-(2,4-dimethylphenyl)methanone
CID 24724130
(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682086
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72876852
(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133120728
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72883679
(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133128101
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 74237586) is (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-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-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1ccc(C(=O)N2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)c(C)c1.
What is the InChIKey of (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is AOAWYFKTDAVTAN-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13-6-7-17(14(2)8-13)19(25)23-10-16-9-22(18(24)15-4-3-5-15)11-21(16,12-23)20(26)27/h6-8,15-16H,3-5,9-12H2,1-2H3,(H,26,27)/t16-,21-/m1/s1.
What are the key properties of (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 74237586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).