dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate

C24H27NO4 — CID 135030953

IUPACdimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate
SMILESCCN1C(c2ccc(C)cc2)=C(C(=O)OC)[C@@H](C(=O)OC)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C24H27NO4/c1-6-25-21(17-11-7-15(2)8-12-17)19(23(26)28-4)20(24(27)29-5)22(25)18-13-9-16(3)10-14-18/h7-14,19,21H,6H2,1-5H3/t19-,21-/m1/s1
InChIKeyUFEQLGHTLAKKAH-TZIWHRDSSA-N
MW393.48 g/mol
LogP4.05
Rot. Bonds5

About dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate

dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate (PubChem CID 135030953) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate
PubChem CID135030953
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namedimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate
SMILESCCN1C(c2ccc(C)cc2)=C(C(=O)OC)[C@@H](C(=O)OC)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C24H27NO4/c1-6-25-21(17-11-7-15(2)8-12-17)19(23(26)28-4)20(24(27)29-5)22(25)18-13-9-16(3)10-14-18/h7-14,19,21H,6H2,1-5H3/t19-,21-/m1/s1
InChIKeyUFEQLGHTLAKKAH-TZIWHRDSSA-N
XLogP4.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 5-fluoro-1-methyl-2,2-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate
CID 11257185
methyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 15271867
methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate
CID 11098844
trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 11292752
Dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 12522455
tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate
CID 13017115
ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate
CID 15226566
methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 25135838
Methyl 1-butyl-4-(butylamino)-2,6-dip-tolyl-1,2,5,6-tetra hydropyridine-3-carboxylate
CID 74392354
Dimethyl 1-methyl-2,2-diphenyl-2,3-dihydro-1h-pyrrole-3,4-dicarboxylate
CID 101372479
(2Rs,3rs)-dimethyl 1-benzyl-2-phenyl-2,3-dihydro-1h-pyrrole-3,4-dicarboxylate
CID 101372480
Dimethyl-(2rs,3sr)-2-phenyl-1-phenethyl-2,3-dihydro-1h-pyrrole-3,4-dicarboxylate
CID 101372481

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate (CID 135030953) is dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate is CCN1C(c2ccc(C)cc2)=C(C(=O)OC)[C@@H](C(=O)OC)[C@H]1c1ccc(C)cc1.
What is the InChIKey of dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate?
The InChIKey is UFEQLGHTLAKKAH-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H27NO4/c1-6-25-21(17-11-7-15(2)8-12-17)19(23(26)28-4)20(24(27)29-5)22(25)18-13-9-16(3)10-14-18/h7-14,19,21H,6H2,1-5H3/t19-,21-/m1/s1.
What are the key properties of dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate?
dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate has a molecular weight of 393.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate is sourced from PubChem (CID 135030953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).