tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate

C31H30F3NO2 — CID 138984102

IUPACtert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1([C@H](/C=C/c2ccccc2)c2ccccc2)CCC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C31H30F3NO2/c1-29(2,3)37-28(36)30(21-20-27(35-30)24-15-17-25(18-16-24)31(32,33)34)26(23-12-8-5-9-13-23)19-14-22-10-6-4-7-11-22/h4-19,26H,20-21H2,1-3H3/b19-14+/t26-,30+/m1/s1
InChIKeyPLBCYQBMDFPISB-JNPSYFFZSA-N
MW505.58 g/mol
LogP7.87
Rot. Bonds6

About tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate

tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate (PubChem CID 138984102) has the molecular formula C31H30F3NO2 and a molecular weight of 505.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate
PubChem CID138984102
Molecular FormulaC31H30F3NO2
Molecular Weight505.58 g/mol
Exact Mass505.22
IUPAC Nametert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1([C@H](/C=C/c2ccccc2)c2ccccc2)CCC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C31H30F3NO2/c1-29(2,3)37-28(36)30(21-20-27(35-30)24-15-17-25(18-16-24)31(32,33)34)26(23-12-8-5-9-13-23)19-14-22-10-6-4-7-11-22/h4-19,26H,20-21H2,1-3H3/b19-14+/t26-,30+/m1/s1
InChIKeyPLBCYQBMDFPISB-JNPSYFFZSA-N
XLogP7.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Benzhydrylidene-4-(trifluoromethyl)-L-phenylalanine tert-butyl ester
CID 10950488
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tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
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tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
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tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
(4S)-4-methyl-2-phenyl-4-[(1R)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-5-one
CID 101537590
Diethyl 5-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]-3,4-dihydropyrrole-2,2-dicarboxylate
CID 101578706
tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate
CID 134833439
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CID 134872816
tert-butyl (2S)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate (CID 138984102) is tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate is CC(C)(C)OC(=O)[C@@]1([C@H](/C=C/c2ccccc2)c2ccccc2)CCC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate?
The InChIKey is PLBCYQBMDFPISB-JNPSYFFZSA-N. The full InChI is InChI=1S/C31H30F3NO2/c1-29(2,3)37-28(36)30(21-20-27(35-30)24-15-17-25(18-16-24)31(32,33)34)26(23-12-8-5-9-13-23)19-14-22-10-6-4-7-11-22/h4-19,26H,20-21H2,1-3H3/b19-14+/t26-,30+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate?
tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 7.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 138984102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).