tert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate

C32H40F7NO4Si — CID 86627375

IUPACtert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESC=C(O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H40F7NO4Si/c1-19(21-14-22(31(34,35)36)16-23(15-21)32(37,38)39)43-26-17-40(28(41)44-29(2,3)4)25(18-42-45(8,9)30(5,6)7)27(26)20-10-12-24(33)13-11-20/h10-16,25-27H,1,17-18H2,2-9H3/t25-,26-,27-/m0/s1
InChIKeyMKUVJATXIANJLF-QKDODKLFSA-N
MW663.75 g/mol
LogP9.64
Rot. Bonds7

About tert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 86627375) has the molecular formula C32H40F7NO4Si and a molecular weight of 663.75 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID86627375
Molecular FormulaC32H40F7NO4Si
Molecular Weight663.75 g/mol
Exact Mass663.26
IUPAC Nametert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESC=C(O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H40F7NO4Si/c1-19(21-14-22(31(34,35)36)16-23(15-21)32(37,38)39)43-26-17-40(28(41)44-29(2,3)4)25(18-42-45(8,9)30(5,6)7)27(26)20-10-12-24(33)13-11-20/h10-16,25-27H,1,17-18H2,2-9H3/t25-,26-,27-/m0/s1
InChIKeyMKUVJATXIANJLF-QKDODKLFSA-N
XLogP9.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.75
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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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
(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 44444629
(6R,7S,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456522
(6R,7S,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456524
(6S,7R,7aR)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456580
tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456703
(6S,7R,7aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456865
1-((2R,3S,4R)-4-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl)ethanone
CID 46881600
(6S,7R,7aR)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456625
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 86627375) is tert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate is C=C(O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(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 (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is MKUVJATXIANJLF-QKDODKLFSA-N. The full InChI is InChI=1S/C32H40F7NO4Si/c1-19(21-14-22(31(34,35)36)16-23(15-21)32(37,38)39)43-26-17-40(28(41)44-29(2,3)4)25(18-42-45(8,9)30(5,6)7)27(26)20-10-12-24(33)13-11-20/h10-16,25-27H,1,17-18H2,2-9H3/t25-,26-,27-/m0/s1.
What are the key properties of tert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 663.75 g/mol, XLogP of 9.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86627375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).