tert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate

C25H26F7NO3 — CID 58894345

IUPACtert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C25H26F7NO3/c1-23(2,3)36-22(34)33-11-17(21(12-33)16-4-6-20(26)7-5-16)14-35-13-15-8-18(24(27,28)29)10-19(9-15)25(30,31)32/h4-10,17,21H,11-14H2,1-3H3/t17-,21+/m1/s1
InChIKeyHWNMWQQVLWLDBC-UTKZUKDTSA-N
MW521.47 g/mol
LogP7.03
Rot. Bonds5

About tert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 58894345) has the molecular formula C25H26F7NO3 and a molecular weight of 521.47 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID58894345
Molecular FormulaC25H26F7NO3
Molecular Weight521.47 g/mol
Exact Mass521.18
IUPAC Nametert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C25H26F7NO3/c1-23(2,3)36-22(34)33-11-17(21(12-33)16-4-6-20(26)7-5-16)14-35-13-15-8-18(24(27,28)29)10-19(9-15)25(30,31)32/h4-10,17,21H,11-14H2,1-3H3/t17-,21+/m1/s1
InChIKeyHWNMWQQVLWLDBC-UTKZUKDTSA-N
XLogP7.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrrolifene
CID 21797
(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
tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
(5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-1-methylazepan-2-one
CID 44412226
(3R,5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-1,3-dimethylazepan-2-one
CID 44412373
2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)cyclopentyl)(methyl)amino)-1-(pyrrolidin-1-yl)ethanone
CID 44415808
(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,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 58894345) is tert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is HWNMWQQVLWLDBC-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H26F7NO3/c1-23(2,3)36-22(34)33-11-17(21(12-33)16-4-6-20(26)7-5-16)14-35-13-15-8-18(24(27,28)29)10-19(9-15)25(30,31)32/h4-10,17,21H,11-14H2,1-3H3/t17-,21+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 521.47 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58894345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).