3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H32N2O5 — CID 3770973

IUPAC3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCOc1ccc(C2NC(Cc3ccccc3)(C(=O)O)C3C(=O)N(C(C)(C)C)C(=O)C23)cc1
InChIInChI=1S/C27H32N2O5/c1-5-15-34-19-13-11-18(12-14-19)22-20-21(24(31)29(23(20)30)26(2,3)4)27(28-22,25(32)33)16-17-9-7-6-8-10-17/h6-14,20-22,28H,5,15-16H2,1-4H3,(H,32,33)
InChIKeyBAGRYSNHZMKSNI-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.59
Rot. Bonds7

About 3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3770973) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3770973
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCOc1ccc(C2NC(Cc3ccccc3)(C(=O)O)C3C(=O)N(C(C)(C)C)C(=O)C23)cc1
InChIInChI=1S/C27H32N2O5/c1-5-15-34-19-13-11-18(12-14-19)22-20-21(24(31)29(23(20)30)26(2,3)4)27(28-22,25(32)33)16-17-9-7-6-8-10-17/h6-14,20-22,28H,5,15-16H2,1-4H3,(H,32,33)
InChIKeyBAGRYSNHZMKSNI-UHFFFAOYSA-N
XLogP3.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4687035
3-benzyl-5-(2-methylphenyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5009766
5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3677618
3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3793692
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-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871992
5-(4-acetylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4989976
5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5189419
5-tert-butyl-1-(4-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3813315
5-butyl-3-(hydroxymethyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703944
5-cyclohexyl-3-(hydroxymethyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703945
(1R,3S,3aS,6aS)-3-benzyl-5-(2-methoxyphenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98461692

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3770973) is 3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCOc1ccc(C2NC(Cc3ccccc3)(C(=O)O)C3C(=O)N(C(C)(C)C)C(=O)C23)cc1.
What is the InChIKey of 3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is BAGRYSNHZMKSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-5-15-34-19-13-11-18(12-14-19)22-20-21(24(31)29(23(20)30)26(2,3)4)27(28-22,25(32)33)16-17-9-7-6-8-10-17/h6-14,20-22,28H,5,15-16H2,1-4H3,(H,32,33).
What are the key properties of 3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 464.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3770973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).