trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate

C25H20N2O9 — CID 134848870

IUPACtrimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](C(=O)OC)N(N2C(=O)c3ccccc3C2=O)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C25H20N2O9/c1-34-23(31)16-17(24(32)35-2)19(25(33)36-3)26(18(16)20(28)13-9-5-4-6-10-13)27-21(29)14-11-7-8-12-15(14)22(27)30/h4-12,18-19H,1-3H3/t18-,19+/m0/s1
InChIKeyVAXRZKCLMHDTDX-RBUKOAKNSA-N
MW492.44 g/mol
LogP0.95
Rot. Bonds6

About trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate

trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate (PubChem CID 134848870) has the molecular formula C25H20N2O9 and a molecular weight of 492.44 g/mol. Its IUPAC name is trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate
PubChem CID134848870
Molecular FormulaC25H20N2O9
Molecular Weight492.44 g/mol
Exact Mass492.12
IUPAC Nametrimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](C(=O)OC)N(N2C(=O)c3ccccc3C2=O)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C25H20N2O9/c1-34-23(31)16-17(24(32)35-2)19(25(33)36-3)26(18(16)20(28)13-9-5-4-6-10-13)27-21(29)14-11-7-8-12-15(14)22(27)30/h4-12,18-19H,1-3H3/t18-,19+/m0/s1
InChIKeyVAXRZKCLMHDTDX-RBUKOAKNSA-N
XLogP0.95
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate (CID 134848870) is trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](C(=O)OC)N(N2C(=O)c3ccccc3C2=O)[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The InChIKey is VAXRZKCLMHDTDX-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H20N2O9/c1-34-23(31)16-17(24(32)35-2)19(25(33)36-3)26(18(16)20(28)13-9-5-4-6-10-13)27-21(29)14-11-7-8-12-15(14)22(27)30/h4-12,18-19H,1-3H3/t18-,19+/m0/s1.
What are the key properties of trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate?
trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate has a molecular weight of 492.44 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 134848870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).