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

C20H17BrF3NO2 — CID 145453128

IUPACbenzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Br)[C@H]1C(F)(F)F
InChIInChI=1S/C20H17BrF3NO2/c1-13-11-25(19(26)27-12-14-7-3-2-4-8-14)18(17(13)20(22,23)24)15-9-5-6-10-16(15)21/h2-10,17-18H,1,11-12H2/t17-,18-/m0/s1
InChIKeyOWTUEFLAOLSJPG-ROUUACIJSA-N
MW440.26 g/mol
LogP5.88
Rot. Bonds3

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

benzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 145453128) has the molecular formula C20H17BrF3NO2 and a molecular weight of 440.26 g/mol. Its IUPAC name is benzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID145453128
Molecular FormulaC20H17BrF3NO2
Molecular Weight440.26 g/mol
Exact Mass439.04
IUPAC Namebenzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Br)[C@H]1C(F)(F)F
InChIInChI=1S/C20H17BrF3NO2/c1-13-11-25(19(26)27-12-14-7-3-2-4-8-14)18(17(13)20(22,23)24)15-9-5-6-10-16(15)21/h2-10,17-18H,1,11-12H2/t17-,18-/m0/s1
InChIKeyOWTUEFLAOLSJPG-ROUUACIJSA-N
XLogP5.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.26
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-Bromophenyl)-3-[4-(trifluoromethyl)benzyl]oxazolidin-4-one
CID 10862265
benzyl (2R,3S)-3-(3,5-bis(trifluoromethyl)phenyl)-2-(4-fluorophenyl)-4-methylenepyrrolidine-1-carboxylate
CID 145453083
benzyl (2R,3S)-4-methylene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453101
benzyl (2R,3S)-4-methylene-2-(m-tolyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453108
benzyl (2R,3R,4S)-2-(2-bromophenyl)-4-hydroxy-4-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453119
benzyl (2R,3R,4R)-2-(2-bromophenyl)-4-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453121
benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453123
benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylene-3-(perfluorophenyl)pyrrolidine-1-carboxylate
CID 145453124
benzyl N-[(1S)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropent-4-enyl]carbamate
CID 178251673
3-((1S)-1-(4-bromophenyl)ethyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 44231035
3-[(2-Bromophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58109306
(R)-3-((S)-1-(4-bromophenyl)ethyl)-6-(4-fluorophenyl)-6-(2-(pyrrolidin-1-yl)ethyl)-1,3-oxazinan-2-one
CID 58109319

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 145453128) is benzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate is C=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Br)[C@H]1C(F)(F)F.
What is the InChIKey of benzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is OWTUEFLAOLSJPG-ROUUACIJSA-N. The full InChI is InChI=1S/C20H17BrF3NO2/c1-13-11-25(19(26)27-12-14-7-3-2-4-8-14)18(17(13)20(22,23)24)15-9-5-6-10-16(15)21/h2-10,17-18H,1,11-12H2/t17-,18-/m0/s1.
What are the key properties of benzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 440.26 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-(2-bromophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145453128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).