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

C30H34F7NO5 — CID 91132056

IUPACtert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CCC[C@H]1[C@H](c2ccc(F)cc2)[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H34F7NO5/c1-17(19-13-20(29(32,33)34)15-21(14-19)30(35,36)37)42-24-16-38(27(40)43-28(2,3)4)23(7-6-8-25(39)41-5)26(24)18-9-11-22(31)12-10-18/h9-15,17,23-24,26H,6-8,16H2,1-5H3/t17-,23+,24+,26+/m1/s1
InChIKeyFGXYREBHRXUQQW-GFUVIIAASA-N
MW621.59 g/mol
LogP8.06
Rot. Bonds8

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

tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylate (PubChem CID 91132056) has the molecular formula C30H34F7NO5 and a molecular weight of 621.59 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(4-methoxy-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-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylate
PubChem CID91132056
Molecular FormulaC30H34F7NO5
Molecular Weight621.59 g/mol
Exact Mass621.23
IUPAC Nametert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CCC[C@H]1[C@H](c2ccc(F)cc2)[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H34F7NO5/c1-17(19-13-20(29(32,33)34)15-21(14-19)30(35,36)37)42-24-16-38(27(40)43-28(2,3)4)23(7-6-8-25(39)41-5)26(24)18-9-11-22(31)12-10-18/h9-15,17,23-24,26H,6-8,16H2,1-5H3/t17-,23+,24+,26+/m1/s1
InChIKeyFGXYREBHRXUQQW-GFUVIIAASA-N
XLogP8.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.59
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)hexahydro-3H-pyrrolizin-3-one
CID 16663280
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-(5-oxotetrahydrofuran-3-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24889113
tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)ethanone
CID 44444634
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)propan-1-one
CID 44444637
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)-2-methylpropan-1-one
CID 44444638
(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

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-(4-methoxy-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-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylate (CID 91132056) is tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(4-methoxy-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-(4-methoxy-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-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylate is COC(=O)CCC[C@H]1[C@H](c2ccc(F)cc2)[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylate?
The InChIKey is FGXYREBHRXUQQW-GFUVIIAASA-N. The full InChI is InChI=1S/C30H34F7NO5/c1-17(19-13-20(29(32,33)34)15-21(14-19)30(35,36)37)42-24-16-38(27(40)43-28(2,3)4)23(7-6-8-25(39)41-5)26(24)18-9-11-22(31)12-10-18/h9-15,17,23-24,26H,6-8,16H2,1-5H3/t17-,23+,24+,26+/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-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylate has a molecular weight of 621.59 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91132056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).