benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C20H19BrF3NO4 — CID 145453119

IUPACbenzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@](O)(CO)[C@H](C(F)(F)F)[C@@H]1c1ccccc1Br
InChIInChI=1S/C20H19BrF3NO4/c21-15-9-5-4-8-14(15)16-17(20(22,23)24)19(28,12-26)11-25(16)18(27)29-10-13-6-2-1-3-7-13/h1-9,16-17,26,28H,10-12H2/t16-,17+,19-/m0/s1
InChIKeyYOPKAFLXLIMZIX-SCTDSRPQSA-N
MW474.27 g/mol
LogP4.04
Rot. Bonds4

About benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 145453119) has the molecular formula C20H19BrF3NO4 and a molecular weight of 474.27 g/mol. Its IUPAC name is benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID145453119
Molecular FormulaC20H19BrF3NO4
Molecular Weight474.27 g/mol
Exact Mass473.04
IUPAC Namebenzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@](O)(CO)[C@H](C(F)(F)F)[C@@H]1c1ccccc1Br
InChIInChI=1S/C20H19BrF3NO4/c21-15-9-5-4-8-14(15)16-17(20(22,23)24)19(28,12-26)11-25(16)18(27)29-10-13-6-2-1-3-7-13/h1-9,16-17,26,28H,10-12H2/t16-,17+,19-/m0/s1
InChIKeyYOPKAFLXLIMZIX-SCTDSRPQSA-N
XLogP4.04
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 145453119) is benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@](O)(CO)[C@H](C(F)(F)F)[C@@H]1c1ccccc1Br.
What is the InChIKey of benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is YOPKAFLXLIMZIX-SCTDSRPQSA-N. The full InChI is InChI=1S/C20H19BrF3NO4/c21-15-9-5-4-8-14(15)16-17(20(22,23)24)19(28,12-26)11-25(16)18(27)29-10-13-6-2-1-3-7-13/h1-9,16-17,26,28H,10-12H2/t16-,17+,19-/m0/s1.
What are the key properties of benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 474.27 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145453119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).