5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C23H30N2O5 — CID 134081683

IUPAC5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(/C=C\C2NC(C(=O)O)(C(C)C)C3C(=O)N(C(C)(C)C)C(=O)C23)cc1
InChIInChI=1S/C23H30N2O5/c1-13(2)23(21(28)29)18-17(19(26)25(20(18)27)22(3,4)5)16(24-23)12-9-14-7-10-15(30-6)11-8-14/h7-13,16-18,24H,1-6H3,(H,28,29)/b12-9-
InChIKeyRIGHVBWEHBYALX-XFXZXTDPSA-N
MW414.50 g/mol
LogP2.56
Rot. Bonds5

About 5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 134081683) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID134081683
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(/C=C\C2NC(C(=O)O)(C(C)C)C3C(=O)N(C(C)(C)C)C(=O)C23)cc1
InChIInChI=1S/C23H30N2O5/c1-13(2)23(21(28)29)18-17(19(26)25(20(18)27)22(3,4)5)16(24-23)12-9-14-7-10-15(30-6)11-8-14/h7-13,16-18,24H,1-6H3,(H,28,29)/b12-9-
InChIKeyRIGHVBWEHBYALX-XFXZXTDPSA-N
XLogP2.56
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

5-butyl-1-[2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3866668
5-tert-butyl-1-(3,4-dimethoxyphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3798753
5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3467874
3-butan-2-yl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3766342
5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3788534
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
3-benzyl-5-butyl-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3500544
5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5156721
3-methyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 6073905
1-methoxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]but-1-enyl]benzene
CID 14939551
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 135027771

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 134081683) is 5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(/C=C\C2NC(C(=O)O)(C(C)C)C3C(=O)N(C(C)(C)C)C(=O)C23)cc1.
What is the InChIKey of 5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is RIGHVBWEHBYALX-XFXZXTDPSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-13(2)23(21(28)29)18-17(19(26)25(20(18)27)22(3,4)5)16(24-23)12-9-14-7-10-15(30-6)11-8-14/h7-13,16-18,24H,1-6H3,(H,28,29)/b12-9-.
What are the key properties of 5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 414.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 134081683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).