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

C22H21NO6 — CID 101254394

IUPACtrimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C22H21NO6/c1-27-20(24)16-17(21(25)28-2)19(22(26)29-3)23(15-12-8-5-9-13-15)18(16)14-10-6-4-7-11-14/h4-13,18-19H,1-3H3/t18-,19+/m0/s1
InChIKeyWSLZIOSAJSHRBZ-RBUKOAKNSA-N
MW395.41 g/mol
LogP2.43
Rot. Bonds5

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

trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (PubChem CID 101254394) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
PubChem CID101254394
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Nametrimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C22H21NO6/c1-27-20(24)16-17(21(25)28-2)19(22(26)29-3)23(15-12-8-5-9-13-15)18(16)14-10-6-4-7-11-14/h4-13,18-19H,1-3H3/t18-,19+/m0/s1
InChIKeyWSLZIOSAJSHRBZ-RBUKOAKNSA-N
XLogP2.43
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydroxy-5-oxo-1,2-diphenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54676722
2(5H)Furanone, 3-benzyl-4-(N-(2-(dimethylamino)ethyl)-N-phenylamino)-
CID 54127
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine ethyl ester
CID 59242
Glycine, N-(2-(diethylamino)ethyl)-N,2-diphenyl-, ethyl ester
CID 59464
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine propyl ester
CID 60416
Carbanilic acid, N-(alpha-carboxybenzyl)-, dimethyl ester
CID 3068544
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871
methyl 2,5-dimethyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483875
Ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate
CID 75230286
Diethyl 1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 266397
4-Isoxazolecarboxylic acid, 2,3-dihydro-2,3-diphenyl-, methyl ester
CID 613667
ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate
CID 11022342

Frequently Asked Questions

What is the IUPAC name of trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (CID 101254394) is trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The InChIKey is WSLZIOSAJSHRBZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H21NO6/c1-27-20(24)16-17(21(25)28-2)19(22(26)29-3)23(15-12-8-5-9-13-15)18(16)14-10-6-4-7-11-14/h4-13,18-19H,1-3H3/t18-,19+/m0/s1.
What are the key properties of trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate has a molecular weight of 395.41 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 101254394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).