ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate

C28H21BrF3NO4 — CID 139194167

IUPACethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)N[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C28H21BrF3NO4/c1-2-37-25(36)27(28(30,31)32)21(16-12-14-18(29)15-13-16)26(22(33-27)17-8-4-3-5-9-17)23(34)19-10-6-7-11-20(19)24(26)35/h3-15,21-22,33H,2H2,1H3/t21-,22+,27+/m0/s1
InChIKeyMWYLMQMNDXBYSB-OREGWCPLSA-N
MW572.38 g/mol
LogP5.81
Rot. Bonds4

About ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate

ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate (PubChem CID 139194167) has the molecular formula C28H21BrF3NO4 and a molecular weight of 572.38 g/mol. Its IUPAC name is ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate
PubChem CID139194167
Molecular FormulaC28H21BrF3NO4
Molecular Weight572.38 g/mol
Exact Mass571.06
IUPAC Nameethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)N[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C28H21BrF3NO4/c1-2-37-25(36)27(28(30,31)32)21(16-12-14-18(29)15-13-16)26(22(33-27)17-8-4-3-5-9-17)23(34)19-10-6-7-11-20(19)24(26)35/h3-15,21-22,33H,2H2,1H3/t21-,22+,27+/m0/s1
InChIKeyMWYLMQMNDXBYSB-OREGWCPLSA-N
XLogP5.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.38
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate with MolForge

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Related Compounds

methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959643
ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 139125938
methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 166449164
methyl 3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
CID 134849481
tert-butyl (2S,2'S,3'S,5'S)-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
CID 164678118
tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
CID 164679359
methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 132530450
methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543104
methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543108
methyl (1R,3R,4R,5R)-1-(4-bromophenyl)-9-oxo-4-(4-phenylphenyl)-2-azaspiro[4.4]nonane-3-carboxylate
CID 101805962
methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate
CID 102039183
ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate
CID 177433359

Frequently Asked Questions

What is the IUPAC name of ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of 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) is ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate is CCOC(=O)[C@]1(C(F)(F)F)N[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is MWYLMQMNDXBYSB-OREGWCPLSA-N. The full InChI is InChI=1S/C28H21BrF3NO4/c1-2-37-25(36)27(28(30,31)32)21(16-12-14-18(29)15-13-16)26(22(33-27)17-8-4-3-5-9-17)23(34)19-10-6-7-11-20(19)24(26)35/h3-15,21-22,33H,2H2,1H3/t21-,22+,27+/m0/s1.
What are the key properties of ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate?
ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 572.38 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 139194167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).