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

C22H21BrF3NO3 — CID 132530450

IUPACmethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(C)cc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C22H21BrF3NO3/c1-12-4-6-14(7-5-12)18(28)16-17(13-8-10-15(23)11-9-13)27-19(20(29)30-3)21(16,2)22(24,25)26/h4-11,16-17,19,27H,1-3H3/t16-,17-,19+,21-/m0/s1
InChIKeyHXSACAOGDCSWCH-NEOGFGCTSA-N
MW484.31 g/mol
LogP5.01
Rot. Bonds4

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

methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 132530450) has the molecular formula C22H21BrF3NO3 and a molecular weight of 484.31 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID132530450
Molecular FormulaC22H21BrF3NO3
Molecular Weight484.31 g/mol
Exact Mass483.07
IUPAC Namemethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(C)cc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C22H21BrF3NO3/c1-12-4-6-14(7-5-12)18(28)16-17(13-8-10-15(23)11-9-13)27-19(20(29)30-3)21(16,2)22(24,25)26/h4-11,16-17,19,27H,1-3H3/t16-,17-,19+,21-/m0/s1
InChIKeyHXSACAOGDCSWCH-NEOGFGCTSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 55.01
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
methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 166449164
4-O-ethyl 2-O-methyl (2S,3S,4R)-5-(4-bromophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 166449165

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 132530450) is methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(C)cc2)[C@]1(C)C(F)(F)F.
What is the InChIKey of methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is HXSACAOGDCSWCH-NEOGFGCTSA-N. The full InChI is InChI=1S/C22H21BrF3NO3/c1-12-4-6-14(7-5-12)18(28)16-17(13-8-10-15(23)11-9-13)27-19(20(29)30-3)21(16,2)22(24,25)26/h4-11,16-17,19,27H,1-3H3/t16-,17-,19+,21-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 484.31 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 132530450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).