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

C21H21NO4 — CID 18552452

IUPACdimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N(C)[C@H](c2ccccc2)C1C(=O)OC
InChIInChI=1S/C21H21NO4/c1-22-18(14-10-6-4-7-11-14)16(20(23)25-2)17(21(24)26-3)19(22)15-12-8-5-9-13-15/h4-13,16,18H,1-3H3/t16?,18-/m1/s1
InChIKeyCNIFCTTZIMJHJJ-UHUGOGIASA-N
MW351.40 g/mol
LogP3.05
Rot. Bonds4

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

dimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate (PubChem CID 18552452) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is dimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate
PubChem CID18552452
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namedimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N(C)[C@H](c2ccccc2)C1C(=O)OC
InChIInChI=1S/C21H21NO4/c1-22-18(14-10-6-4-7-11-14)16(20(23)25-2)17(21(24)26-3)19(22)15-12-8-5-9-13-15/h4-13,16,18H,1-3H3/t16?,18-/m1/s1
InChIKeyCNIFCTTZIMJHJJ-UHUGOGIASA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate (CID 18552452) is dimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate is COC(=O)C1=C(c2ccccc2)N(C)[C@H](c2ccccc2)C1C(=O)OC.
What is the InChIKey of dimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate?
The InChIKey is CNIFCTTZIMJHJJ-UHUGOGIASA-N. The full InChI is InChI=1S/C21H21NO4/c1-22-18(14-10-6-4-7-11-14)16(20(23)25-2)17(21(24)26-3)19(22)15-12-8-5-9-13-15/h4-13,16,18H,1-3H3/t16?,18-/m1/s1.
What are the key properties of dimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate?
dimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-1-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate is sourced from PubChem (CID 18552452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).