2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate

C24H27NO4 — CID 70676111

IUPAC2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OC(C)(C)C)N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C24H27NO4/c1-5-28-21(26)24(22(27)29-23(2,3)4)19(17-12-8-6-9-13-17)16-20(25-24)18-14-10-7-11-15-18/h6-15,19H,5,16H2,1-4H3
InChIKeyKOHAZRYZISSWEF-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.31
Rot. Bonds5

About 2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate

2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate (PubChem CID 70676111) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate
PubChem CID70676111
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OC(C)(C)C)N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C24H27NO4/c1-5-28-21(26)24(22(27)29-23(2,3)4)19(17-12-8-6-9-13-17)16-20(25-24)18-14-10-7-11-15-18/h6-15,19H,5,16H2,1-4H3
InChIKeyKOHAZRYZISSWEF-UHFFFAOYSA-N
XLogP4.31
TPSA64.96 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 ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate
CID 101441182
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 138979616
tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate
CID 154718885
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate
CID 11439382
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818
ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 10946113

Frequently Asked Questions

What is the IUPAC name of 2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate?
The IUPAC name of 2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate (CID 70676111) is 2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate.
What is the SMILES notation for 2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate?
The canonical SMILES for 2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OC(C)(C)C)N=C(c2ccccc2)CC1c1ccccc1.
What is the InChIKey of 2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate?
The InChIKey is KOHAZRYZISSWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-5-28-21(26)24(22(27)29-23(2,3)4)19(17-12-8-6-9-13-17)16-20(25-24)18-14-10-7-11-15-18/h6-15,19H,5,16H2,1-4H3.
What are the key properties of 2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate?
2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate has a molecular weight of 393.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate is sourced from PubChem (CID 70676111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).