(3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

C23H27N3O5 — CID 118721303

IUPAC(3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN1C(=O)C2C(c3ccc(-c4c(C)noc4C)cc3)N(CC)[C@@](C)(C(=O)O)C2C1=O
InChIInChI=1S/C23H27N3O5/c1-6-25-20(27)17-18(21(25)28)23(5,22(29)30)26(7-2)19(17)15-10-8-14(9-11-15)16-12(3)24-31-13(16)4/h8-11,17-19H,6-7H2,1-5H3,(H,29,30)/t17?,18?,19?,23-/m1/s1
InChIKeyLACNPMHTNKNMLJ-DWLUCLHISA-N
MW425.49 g/mol
LogP2.80
Rot. Bonds5

About (3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

(3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 118721303) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID118721303
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN1C(=O)C2C(c3ccc(-c4c(C)noc4C)cc3)N(CC)[C@@](C)(C(=O)O)C2C1=O
InChIInChI=1S/C23H27N3O5/c1-6-25-20(27)17-18(21(25)28)23(5,22(29)30)26(7-2)19(17)15-10-8-14(9-11-15)16-12(3)24-31-13(16)4/h8-11,17-19H,6-7H2,1-5H3,(H,29,30)/t17?,18?,19?,23-/m1/s1
InChIKeyLACNPMHTNKNMLJ-DWLUCLHISA-N
XLogP2.80
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

(4R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid
CID 170343843
17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2873095
5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3374082
4-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
CID 11651288
3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethylbenzimidazol-2-one
CID 121375958
3,5-dimethyl-4-(4-methylphenyl)-1,2-oxazole;ethane
CID 142046789
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-3-phenyl-1H-inden-2-one
CID 148832001
N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-1-phenylmethanesulfonamide
CID 110669901
4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 170343835
17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 14912119
5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethylpyridin-2-one;2-methylpropane
CID 167539274
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-hydroxyethyl)-3-phenyl-1H-indol-2-one
CID 86281901

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 118721303) is (3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCN1C(=O)C2C(c3ccc(-c4c(C)noc4C)cc3)N(CC)[C@@](C)(C(=O)O)C2C1=O.
What is the InChIKey of (3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is LACNPMHTNKNMLJ-DWLUCLHISA-N. The full InChI is InChI=1S/C23H27N3O5/c1-6-25-20(27)17-18(21(25)28)23(5,22(29)30)26(7-2)19(17)15-10-8-14(9-11-15)16-12(3)24-31-13(16)4/h8-11,17-19H,6-7H2,1-5H3,(H,29,30)/t17?,18?,19?,23-/m1/s1.
What are the key properties of (3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 425.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,5-diethyl-3-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 118721303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).