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

C25H27ClN2O5 — CID 5189419

IUPAC5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccc(Cl)cc3)NC(COCc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C25H27ClN2O5/c1-24(2,3)28-21(29)18-19(22(28)30)25(23(31)32,14-33-13-15-7-5-4-6-8-15)27-20(18)16-9-11-17(26)12-10-16/h4-12,18-20,27H,13-14H2,1-3H3,(H,31,32)
InChIKeyOYVYSRFKCSOUMQ-UHFFFAOYSA-N
MW470.95 g/mol
LogP3.42
Rot. Bonds6

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

5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5189419) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is 5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID5189419
Molecular FormulaC25H27ClN2O5
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC Name5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccc(Cl)cc3)NC(COCc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C25H27ClN2O5/c1-24(2,3)28-21(29)18-19(22(28)30)25(23(31)32,14-33-13-15-7-5-4-6-8-15)27-20(18)16-9-11-17(26)12-10-16/h4-12,18-20,27H,13-14H2,1-3H3,(H,31,32)
InChIKeyOYVYSRFKCSOUMQ-UHFFFAOYSA-N
XLogP3.42
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 53.42
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-1-(4-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3813315
5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3832917
5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871419
5-tert-butyl-1-(4-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3873070
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
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
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
4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3869886
5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3722573
5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3873068
5-tert-butyl-3-(carboxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3290445
5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3348458

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 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) is 5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)(C)N1C(=O)C2C(c3ccc(Cl)cc3)NC(COCc3ccccc3)(C(=O)O)C2C1=O.
What is the InChIKey of 5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is OYVYSRFKCSOUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5/c1-24(2,3)28-21(29)18-19(22(28)30)25(23(31)32,14-33-13-15-7-5-4-6-8-15)27-20(18)16-9-11-17(26)12-10-16/h4-12,18-20,27H,13-14H2,1-3H3,(H,31,32).
What are the key properties of 5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 470.95 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5189419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).