methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C21H19BrF3NO3 — CID 166449164

IUPACmethyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NC(c2ccc(Br)cc2)[C@H](C(=O)c2ccccc2)[C@@]1(C)C(F)(F)F
InChIInChI=1S/C21H19BrF3NO3/c1-20(21(23,24)25)15(17(27)13-6-4-3-5-7-13)16(26-18(20)19(28)29-2)12-8-10-14(22)11-9-12/h3-11,15-16,18,26H,1-2H3/t15-,16?,18-,20-/m1/s1
InChIKeyBQEVMKWJTCKAJS-IFZLGHBFSA-N
MW470.29 g/mol
LogP4.70
Rot. Bonds4

About methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 166449164) has the molecular formula C21H19BrF3NO3 and a molecular weight of 470.29 g/mol. Its IUPAC name is methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID166449164
Molecular FormulaC21H19BrF3NO3
Molecular Weight470.29 g/mol
Exact Mass469.05
IUPAC Namemethyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NC(c2ccc(Br)cc2)[C@H](C(=O)c2ccccc2)[C@@]1(C)C(F)(F)F
InChIInChI=1S/C21H19BrF3NO3/c1-20(21(23,24)25)15(17(27)13-6-4-3-5-7-13)16(26-18(20)19(28)29-2)12-8-10-14(22)11-9-12/h3-11,15-16,18,26H,1-2H3/t15-,16?,18-,20-/m1/s1
InChIKeyBQEVMKWJTCKAJS-IFZLGHBFSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.29
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 132530449
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957513
4-O-ethyl 2-O-methyl (2S,3R,4R,5S)-3-(2-bromophenyl)-5-(4-bromophenyl)-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957514
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-bromophenyl)-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate
CID 134957678
methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959643
methyl (2S,3R,4R,5R)-4-(4-chlorobenzoyl)-3-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962805
methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962809
methyl (2S,3R,4R,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2,3-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 139125937
ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 139125938
ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate
CID 139194167
4-O-ethyl 2-O-methyl (2S,3S,4R)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 166449165
Tert-butyl 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 140385888

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 166449164) is methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1NC(c2ccc(Br)cc2)[C@H](C(=O)c2ccccc2)[C@@]1(C)C(F)(F)F.
What is the InChIKey of methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is BQEVMKWJTCKAJS-IFZLGHBFSA-N. The full InChI is InChI=1S/C21H19BrF3NO3/c1-20(21(23,24)25)15(17(27)13-6-4-3-5-7-13)16(26-18(20)19(28)29-2)12-8-10-14(22)11-9-12/h3-11,15-16,18,26H,1-2H3/t15-,16?,18-,20-/m1/s1.
What are the key properties of methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 470.29 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 166449164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).