tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate

C27H26FNO2 — CID 101458530

IUPACtert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)=C(c2ccccc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H26FNO2/c1-27(2,3)31-26(30)29-24(20-14-16-22(28)17-15-20)18-23(19-10-6-4-7-11-19)25(29)21-12-8-5-9-13-21/h4-17,24H,18H2,1-3H3/t24-/m0/s1
InChIKeyJDMGDMXARUEYQI-DEOSSOPVSA-N
MW415.51 g/mol
LogP7.08
Rot. Bonds3

About tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate (PubChem CID 101458530) has the molecular formula C27H26FNO2 and a molecular weight of 415.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate
PubChem CID101458530
Molecular FormulaC27H26FNO2
Molecular Weight415.51 g/mol
Exact Mass415.19
IUPAC Nametert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)=C(c2ccccc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H26FNO2/c1-27(2,3)31-26(30)29-24(20-14-16-22(28)17-15-20)18-23(19-10-6-4-7-11-19)25(29)21-12-8-5-9-13-21/h4-17,24H,18H2,1-3H3/t24-/m0/s1
InChIKeyJDMGDMXARUEYQI-DEOSSOPVSA-N
XLogP7.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-benzhydryl-N-methylcarbamate
CID 10778396
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CID 19814242
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
tert-butyl (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 11097458
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CID 44632909
(R)-tert-butyl 2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 66847700
tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 121333367
Tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 126492163
Tert-butyl 2-phenylpyrrolidine-1-carboxylate
CID 3772557
Tert-butyl 2-phenylpiperidine-1-carboxylate
CID 11701654
tert-butyl N-benzyl-N-prop-1-en-2-ylcarbamate
CID 15514554

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate (CID 101458530) is tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(c2ccccc2)=C(c2ccccc2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is JDMGDMXARUEYQI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26FNO2/c1-27(2,3)31-26(30)29-24(20-14-16-22(28)17-15-20)18-23(19-10-6-4-7-11-19)25(29)21-12-8-5-9-13-21/h4-17,24H,18H2,1-3H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 101458530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).