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

C27H30N2O8 — CID 3290445

About 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

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 (PubChem CID 3290445) has the molecular formula C27H30N2O8 and a molecular weight of 510.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 3290445
• Molecular Formula: C27H30N2O8
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.20
• IUPAC Name: 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
• SMILES: COc1cccc(C2NC(CC(=O)O)(C(=O)O)C3C(=O)N(C(C)(C)C)C(=O)C23)c1OCc1ccccc1
• InChI: InChI=1S/C27H30N2O8/c1-26(2,3)29-23(32)19-20(24(29)33)27(25(34)35,13-18(30)31)28-21(19)16-11-8-12-17(36-4)22(16)37-14-15-9-6-5-7-10-15/h5-12,19-21,28H,13-14H2,1-4H3,(H,30,31)(H,34,35)
• InChIKey: JUNILBXBNPDVAU-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cccc(C2NC(CC(=O)O)(C(=O)O)C3C(=O)N(C(C)(C)C)C(=O)C23)c1OCc1ccccc1.

What is the InChIKey of 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?

The InChIKey is JUNILBXBNPDVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O8/c1-26(2,3)29-23(32)19-20(24(29)33)27(25(34)35,13-18(30)31)28-21(19)16-11-8-12-17(36-4)22(16)37-14-15-9-6-5-7-10-15/h5-12,19-21,28H,13-14H2,1-4H3,(H,30,31)(H,34,35).

What are the key properties of 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?

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 has a molecular weight of 510.54 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 3290445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).