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

C19H17BrF3NO3 — CID 145453121

IUPACbenzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](O)[C@H](C(F)(F)F)[C@@H]1c1ccccc1Br
InChIInChI=1S/C19H17BrF3NO3/c20-14-9-5-4-8-13(14)17-16(19(21,22)23)15(25)10-24(17)18(26)27-11-12-6-2-1-3-7-12/h1-9,15-17,25H,10-11H2/t15-,16-,17-/m0/s1
InChIKeyFQFJLHUQRQUUOV-ULQDDVLXSA-N
MW444.25 g/mol
LogP4.68
Rot. Bonds3

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

benzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 145453121) has the molecular formula C19H17BrF3NO3 and a molecular weight of 444.25 g/mol. Its IUPAC name is benzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID145453121
Molecular FormulaC19H17BrF3NO3
Molecular Weight444.25 g/mol
Exact Mass443.03
IUPAC Namebenzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](O)[C@H](C(F)(F)F)[C@@H]1c1ccccc1Br
InChIInChI=1S/C19H17BrF3NO3/c20-14-9-5-4-8-13(14)17-16(19(21,22)23)15(25)10-24(17)18(26)27-11-12-6-2-1-3-7-12/h1-9,15-17,25H,10-11H2/t15-,16-,17-/m0/s1
InChIKeyFQFJLHUQRQUUOV-ULQDDVLXSA-N
XLogP4.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 145453121) is benzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](O)[C@H](C(F)(F)F)[C@@H]1c1ccccc1Br.
What is the InChIKey of benzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is FQFJLHUQRQUUOV-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H17BrF3NO3/c20-14-9-5-4-8-13(14)17-16(19(21,22)23)15(25)10-24(17)18(26)27-11-12-6-2-1-3-7-12/h1-9,15-17,25H,10-11H2/t15-,16-,17-/m0/s1.
What are the key properties of benzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 444.25 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145453121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).