(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine

C28H30F3NO3 — CID 54509905

IUPAC(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
SMILESFC(F)(F)CN1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C28H30F3NO3/c29-28(30,31)21-32-16-26(34-18-23-12-6-2-7-13-23)27(35-19-24-14-8-3-9-15-24)25(32)20-33-17-22-10-4-1-5-11-22/h1-15,25-27H,16-21H2/t25-,26-,27-/m1/s1
InChIKeyYIJMTNUXILZJQU-ZONZVBGPSA-N
MW485.55 g/mol
LogP5.62
Rot. Bonds11

About (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine

(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine (PubChem CID 54509905) has the molecular formula C28H30F3NO3 and a molecular weight of 485.55 g/mol. Its IUPAC name is (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine.

Molecular Properties

Compound Name(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
PubChem CID54509905
Molecular FormulaC28H30F3NO3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
SMILESFC(F)(F)CN1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C28H30F3NO3/c29-28(30,31)21-32-16-26(34-18-23-12-6-2-7-13-23)27(35-19-24-14-8-3-9-15-24)25(32)20-33-17-22-10-4-1-5-11-22/h1-15,25-27H,16-21H2/t25-,26-,27-/m1/s1
InChIKeyYIJMTNUXILZJQU-ZONZVBGPSA-N
XLogP5.62
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine with MolForge

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Related Compounds

3-Benzyl-8-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethyl}-8-aza-bicyclo[3.2.1]octane
CID 44316495
2-(2-{3-[Bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]oct-8-yl}-ethoxy)-ethanol
CID 44341910
8-(2-Benzyloxy-ethyl)-3-[bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]octane
CID 44341940
(R)-6-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 44400222
(S)-6-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 44400288
1-Cyclohexyl-3-(diphenylmethoxy)pyrrolidine
CID 3025360
Pyrrolidine, 3-(phenylmethoxy)-2-(phenylmethoxy)methyl-1-(phenylmethyl)-, (2R,3S)-
CID 90471286
Indolizine, octahydro-8-methoxy-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97546065
(2S,3S,4S,5S)-2-[2-(4-fluorophenyl)ethynyl]-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 101907720
(2R,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 10592150
(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
(2R,3R,4R)-3,4-dibenzyloxy-2-benzyloxymethylpyrrolidine
CID 22842874

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine?
The IUPAC name of (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine (CID 54509905) is (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine.
What is the SMILES notation for (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine?
The canonical SMILES for (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine is FC(F)(F)CN1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine?
The InChIKey is YIJMTNUXILZJQU-ZONZVBGPSA-N. The full InChI is InChI=1S/C28H30F3NO3/c29-28(30,31)21-32-16-26(34-18-23-12-6-2-7-13-23)27(35-19-24-14-8-3-9-15-24)25(32)20-33-17-22-10-4-1-5-11-22/h1-15,25-27H,16-21H2/t25-,26-,27-/m1/s1.
What are the key properties of (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine?
(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine has a molecular weight of 485.55 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine is sourced from PubChem (CID 54509905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).