tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C31H33F3N4O6S — CID 66877093

IUPACtert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(C(F)(F)F)cc1)C(=O)NS(=O)(=O)c1cccc2cc[nH]c12
InChIInChI=1S/C31H33F3N4O6S/c1-5-20-15-30(20,27(40)37-45(42,43)24-8-6-7-19-13-14-35-25(19)24)36-26(39)23-17-38(28(41)44-29(2,3)4)16-22(23)18-9-11-21(12-10-18)31(32,33)34/h5-14,20,22-23,35H,1,15-17H2,2-4H3,(H,36,39)(H,37,40)/t20?,22-,23+,30?/m1/s1
InChIKeyJXLFFIIIKQCVGW-AHLWGUMHSA-N
MW646.69 g/mol
LogP4.70
Rot. Bonds7

About tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 66877093) has the molecular formula C31H33F3N4O6S and a molecular weight of 646.69 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID66877093
Molecular FormulaC31H33F3N4O6S
Molecular Weight646.69 g/mol
Exact Mass646.21
IUPAC Nametert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(C(F)(F)F)cc1)C(=O)NS(=O)(=O)c1cccc2cc[nH]c12
InChIInChI=1S/C31H33F3N4O6S/c1-5-20-15-30(20,27(40)37-45(42,43)24-8-6-7-19-13-14-35-25(19)24)36-26(39)23-17-38(28(41)44-29(2,3)4)16-22(23)18-9-11-21(12-10-18)31(32,33)34/h5-14,20,22-23,35H,1,15-17H2,2-4H3,(H,36,39)(H,37,40)/t20?,22-,23+,30?/m1/s1
InChIKeyJXLFFIIIKQCVGW-AHLWGUMHSA-N
XLogP4.70
TPSA137.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.69
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-3-[[(1R,2S)-2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboxylate;(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-naphthalen-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 158288926
tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59665622
tert-butyl N-[(2S)-1-[(3S,4R)-3-[[(1R,2S)-1-(2,3-dihydro-1H-indol-7-ylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-fluorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89298410
tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 70890447
tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156839512
(3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide
CID 24880738
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid
CID 59493539
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
tert-butyl (4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163465865
tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate
CID 158419863
tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 129082596

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 66877093) is tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is C=CC1CC1(NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(C(F)(F)F)cc1)C(=O)NS(=O)(=O)c1cccc2cc[nH]c12.
What is the InChIKey of tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is JXLFFIIIKQCVGW-AHLWGUMHSA-N. The full InChI is InChI=1S/C31H33F3N4O6S/c1-5-20-15-30(20,27(40)37-45(42,43)24-8-6-7-19-13-14-35-25(19)24)36-26(39)23-17-38(28(41)44-29(2,3)4)16-22(23)18-9-11-21(12-10-18)31(32,33)34/h5-14,20,22-23,35H,1,15-17H2,2-4H3,(H,36,39)(H,37,40)/t20?,22-,23+,30?/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 646.69 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66877093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).