(1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

C21H20N2O5 — CID 7622653

IUPAC(1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(=O)O)N[C@H]3c2ccccc2O)c1
InChIInChI=1S/C21H20N2O5/c1-10-7-11(2)9-12(8-10)23-19(25)15-16(20(23)26)18(21(27)28)22-17(15)13-5-3-4-6-14(13)24/h3-9,15-18,22,24H,1-2H3,(H,27,28)/t15-,16+,17+,18+/m1/s1
InChIKeyXSEQTGXYRCJVEM-OWSLCNJRSA-N
MW380.40 g/mol
LogP1.91
Rot. Bonds3

About (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 7622653) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID7622653
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(=O)O)N[C@H]3c2ccccc2O)c1
InChIInChI=1S/C21H20N2O5/c1-10-7-11(2)9-12(8-10)23-19(25)15-16(20(23)26)18(21(27)28)22-17(15)13-5-3-4-6-14(13)24/h3-9,15-18,22,24H,1-2H3,(H,27,28)/t15-,16+,17+,18+/m1/s1
InChIKeyXSEQTGXYRCJVEM-OWSLCNJRSA-N
XLogP1.91
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,3R,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124774711
(1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364286
(1R,3R,3aS,6aR)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 51705405
(1S,3R,3aR,6aS)-5-(4-ethoxycarbonylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364124
(1R,3S,3aR,6aR)-1-(3-ethoxy-2-hydroxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99736691
(1R,3S,3aR,6aR)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100804690
(1R,3R,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98762773
(1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100822634
(15S,19S)-17-(3,5-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1329558
1-(2-methylphenyl)-4,6-dioxo-5-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3729648
2-(3,5-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2925171
1-(2,4-dimethoxyphenyl)-5-(2,6-dimethylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 71821116

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 7622653) is (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(=O)O)N[C@H]3c2ccccc2O)c1.
What is the InChIKey of (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is XSEQTGXYRCJVEM-OWSLCNJRSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-10-7-11(2)9-12(8-10)23-19(25)15-16(20(23)26)18(21(27)28)22-17(15)13-5-3-4-6-14(13)24/h3-9,15-18,22,24H,1-2H3,(H,27,28)/t15-,16+,17+,18+/m1/s1.
What are the key properties of (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 7622653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).