dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate

C26H23NO4 — CID 7103627

IUPACdimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H23NO4/c1-30-25(28)21-22(26(29)31-2)24(19-14-8-4-9-15-19)27(20-16-10-5-11-17-20)23(21)18-12-6-3-7-13-18/h3-17,23-24H,1-2H3/t23-,24-/m0/s1
InChIKeyPOQQDNGGYUNLCD-ZEQRLZLVSA-N
MW413.47 g/mol
LogP4.63
Rot. Bonds5

About dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate

dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate (PubChem CID 7103627) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
PubChem CID7103627
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Namedimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H23NO4/c1-30-25(28)21-22(26(29)31-2)24(19-14-8-4-9-15-19)27(20-16-10-5-11-17-20)23(21)18-12-6-3-7-13-18/h3-17,23-24H,1-2H3/t23-,24-/m0/s1
InChIKeyPOQQDNGGYUNLCD-ZEQRLZLVSA-N
XLogP4.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397
trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135069863
methyl 2,3-diphenyl-3H-1,2-oxazole-4-carboxylate
CID 613667
methyl (2S,6R)-4-anilino-2,6-bis(4-fluorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 122202229
methyl 4-anilino-2,6-bis(4-fluorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 44564273
methyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 122202230
methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 14415463
methyl (2S,3R,6R)-4-anilino-3-methyl-2,6-bis(4-nitrophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 102193044
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate (CID 7103627) is dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The InChIKey is POQQDNGGYUNLCD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H23NO4/c1-30-25(28)21-22(26(29)31-2)24(19-14-8-4-9-15-19)27(20-16-10-5-11-17-20)23(21)18-12-6-3-7-13-18/h3-17,23-24H,1-2H3/t23-,24-/m0/s1.
What are the key properties of dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate has a molecular weight of 413.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate is sourced from PubChem (CID 7103627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).