methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate

C24H20N2O4 — CID 101242655

IUPACmethyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@H](c2ccccc2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20N2O4/c1-30-24(27)22-16-21(17-8-4-2-5-9-17)23(18-10-6-3-7-11-18)25(22)19-12-14-20(15-13-19)26(28)29/h2-16,21,23H,1H3/t21-,23-/m0/s1
InChIKeyBCSSVBITPFNMLL-GMAHTHKFSA-N
MW400.43 g/mol
LogP5.00
Rot. Bonds5

About methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate

methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate (PubChem CID 101242655) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
PubChem CID101242655
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Namemethyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@H](c2ccccc2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20N2O4/c1-30-24(27)22-16-21(17-8-4-2-5-9-17)23(18-10-6-3-7-11-18)25(22)19-12-14-20(15-13-19)26(28)29/h2-16,21,23H,1H3/t21-,23-/m0/s1
InChIKeyBCSSVBITPFNMLL-GMAHTHKFSA-N
XLogP5.00
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate?
The IUPAC name of methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate (CID 101242655) is methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate.
What is the SMILES notation for methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate?
The canonical SMILES for methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate is COC(=O)C1=C[C@@H](c2ccccc2)[C@H](c2ccccc2)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate?
The InChIKey is BCSSVBITPFNMLL-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-30-24(27)22-16-21(17-8-4-2-5-9-17)23(18-10-6-3-7-11-18)25(22)19-12-14-20(15-13-19)26(28)29/h2-16,21,23H,1H3/t21-,23-/m0/s1.
What are the key properties of methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate?
methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate is sourced from PubChem (CID 101242655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).