tert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate

C25H27F6NO3 — CID 86610904

IUPACtert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO3/c1-15(17-10-18(24(26,27)28)12-19(11-17)25(29,30)31)34-21-14-32(22(33)35-23(2,3)4)13-20(21)16-8-6-5-7-9-16/h5-12,15,20-21H,13-14H2,1-4H3/t15-,20-,21+/m1/s1
InChIKeyIIXSIOHDKQOWTJ-LPTQZCDUSA-N
MW503.48 g/mol
LogP7.20
Rot. Bonds4

About tert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 86610904) has the molecular formula C25H27F6NO3 and a molecular weight of 503.48 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate
PubChem CID86610904
Molecular FormulaC25H27F6NO3
Molecular Weight503.48 g/mol
Exact Mass503.19
IUPAC Nametert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO3/c1-15(17-10-18(24(26,27)28)12-19(11-17)25(29,30)31)34-21-14-32(22(33)35-23(2,3)4)13-20(21)16-8-6-5-7-9-16/h5-12,15,20-21H,13-14H2,1-4H3/t15-,20-,21+/m1/s1
InChIKeyIIXSIOHDKQOWTJ-LPTQZCDUSA-N
XLogP7.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(1-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24768572
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(3,6-dihydro-2H-pyran-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24888942
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-(tetrahydro-2H-pyran-4-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24888943
tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884431
(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-N-methylcyclopentanamine
CID 44415896
(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 44444629
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)ethanone
CID 44444631
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
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 44444640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate (CID 86610904) is tert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate is C[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is IIXSIOHDKQOWTJ-LPTQZCDUSA-N. The full InChI is InChI=1S/C25H27F6NO3/c1-15(17-10-18(24(26,27)28)12-19(11-17)25(29,30)31)34-21-14-32(22(33)35-23(2,3)4)13-20(21)16-8-6-5-7-9-16/h5-12,15,20-21H,13-14H2,1-4H3/t15-,20-,21+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 503.48 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86610904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).