trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate

C23H23NO6 — CID 11292752

IUPACtrimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccc(C)cc2)N(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C23H23NO6/c1-14-10-12-15(13-11-14)19-17(21(25)28-2)18(22(26)29-3)20(23(27)30-4)24(19)16-8-6-5-7-9-16/h5-13,19-20H,1-4H3/t19-,20+/m0/s1
InChIKeyGDTJPJATGNCGAS-VQTJNVASSA-N
MW409.44 g/mol
LogP2.74
Rot. Bonds5

About trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate

trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (PubChem CID 11292752) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
PubChem CID11292752
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Nametrimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccc(C)cc2)N(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C23H23NO6/c1-14-10-12-15(13-11-14)19-17(21(25)28-2)18(22(26)29-3)20(23(27)30-4)24(19)16-8-6-5-7-9-16/h5-13,19-20H,1-4H3/t19-,20+/m0/s1
InChIKeyGDTJPJATGNCGAS-VQTJNVASSA-N
XLogP2.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2(5H)Furanone, 3-benzyl-4-(N-(2-(dimethylamino)ethyl)-N-phenylamino)-
CID 54127
Carbanilic acid, N-(alpha-carboxybenzyl)-, dimethyl ester
CID 3068544
Diethyl 1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 266397
ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate
CID 11022342
1,5-Diphenyl-3-hydroxy-4-methoxycarbonyl-2-oxopyrrolidin-3-ene
CID 54736162
ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate
CID 15557219
ethyl (2R,3S)-1,3-diphenylaziridine-2-carboxylate
CID 40492837
dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate
CID 171476406
dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate
CID 171476409
dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate
CID 171476410
1,2-Diphenyl-3-methoxycarbonylaziridine
CID 10634635
Dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate
CID 10790259

Frequently Asked Questions

What is the IUPAC name of trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (CID 11292752) is trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](c2ccc(C)cc2)N(c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The InChIKey is GDTJPJATGNCGAS-VQTJNVASSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14-10-12-15(13-11-14)19-17(21(25)28-2)18(22(26)29-3)20(23(27)30-4)24(19)16-8-6-5-7-9-16/h5-13,19-20H,1-4H3/t19-,20+/m0/s1.
What are the key properties of trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate has a molecular weight of 409.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 11292752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).