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

C22H20N2O8 — CID 135003397

IUPACtrimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C22H20N2O8/c1-30-20(25)16-17(21(26)31-2)19(22(27)32-3)23(14-7-5-4-6-8-14)18(16)13-9-11-15(12-10-13)24(28)29/h4-12,18-19H,1-3H3/t18-,19+/m1/s1
InChIKeyYHBGNCYXIRFOLX-MOPGFXCFSA-N
MW440.41 g/mol
LogP2.34
Rot. Bonds6

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

trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (PubChem CID 135003397) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
PubChem CID135003397
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Nametrimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C22H20N2O8/c1-30-20(25)16-17(21(26)31-2)19(22(27)32-3)23(14-7-5-4-6-8-14)18(16)13-9-11-15(12-10-13)24(28)29/h4-12,18-19H,1-3H3/t18-,19+/m1/s1
InChIKeyYHBGNCYXIRFOLX-MOPGFXCFSA-N
XLogP2.34
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 102193044
trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135069863
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 101242664
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 11069031
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
methyl (2S,6R)-4-anilino-2,6-bis(3-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 25135837
methyl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343002
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
methyl (3R)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
CID 135067794
methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate
CID 101159427

Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (CID 135003397) is trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The InChIKey is YHBGNCYXIRFOLX-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H20N2O8/c1-30-20(25)16-17(21(26)31-2)19(22(27)32-3)23(14-7-5-4-6-8-14)18(16)13-9-11-15(12-10-13)24(28)29/h4-12,18-19H,1-3H3/t18-,19+/m1/s1.
What are the key properties of trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate has a molecular weight of 440.41 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 135003397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).