tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate

C33H40F7NO6 — CID 86636002

IUPACtert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CC(O)CC(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H40F7NO6/c1-18(20-12-21(32(35,36)37)14-22(13-20)33(38,39)40)45-26-17-41(29(44)47-31(5,6)7)25(28(26)19-8-10-23(34)11-9-19)15-24(42)16-27(43)46-30(2,3)4/h8-14,18,24-26,28,42H,15-17H2,1-7H3/t18-,24?,25+,26+,28+/m1/s1
InChIKeyLQMLUVGRMMEOHY-ZOXYBQGQSA-N
MW679.67 g/mol
LogP8.20
Rot. Bonds8

About tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate (PubChem CID 86636002) has the molecular formula C33H40F7NO6 and a molecular weight of 679.67 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate
PubChem CID86636002
Molecular FormulaC33H40F7NO6
Molecular Weight679.67 g/mol
Exact Mass679.27
IUPAC Nametert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CC(O)CC(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H40F7NO6/c1-18(20-12-21(32(35,36)37)14-22(13-20)33(38,39)40)45-26-17-41(29(44)47-31(5,6)7)25(28(26)19-8-10-23(34)11-9-19)15-24(42)16-27(43)46-30(2,3)4/h8-14,18,24-26,28,42H,15-17H2,1-7H3/t18-,24?,25+,26+,28+/m1/s1
InChIKeyLQMLUVGRMMEOHY-ZOXYBQGQSA-N
XLogP8.20
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.67
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456703
3-[Bis-(4-fluoro-phenyl)-methoxy]-6-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44322286
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456650
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456651
tert-butyl (2S,3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456748
tert-butyl (2S,3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456866
3-[Bis-(4-fluoro-phenyl)-methoxy]-7-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44322022
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
tert-butyl (2S,3R,4S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456672
tert-butyl (2S,3R,4S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456674
tert-butyl (2R,3S,4R)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456720

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate (CID 86636002) is tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate is C[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CC(O)CC(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate?
The InChIKey is LQMLUVGRMMEOHY-ZOXYBQGQSA-N. The full InChI is InChI=1S/C33H40F7NO6/c1-18(20-12-21(32(35,36)37)14-22(13-20)33(38,39)40)45-26-17-41(29(44)47-31(5,6)7)25(28(26)19-8-10-23(34)11-9-19)15-24(42)16-27(43)46-30(2,3)4/h8-14,18,24-26,28,42H,15-17H2,1-7H3/t18-,24?,25+,26+,28+/m1/s1.
What are the key properties of tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate has a molecular weight of 679.67 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86636002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).