ethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate

C46H44Br2F6N4O10 — CID 139125939

IUPACethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)N[C@@H](c2ccc(Br)cc2)[C@](C)(C(F)(F)F)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1.CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(Br)cc2)[C@](C)(C(F)(F)F)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C23H22BrF3N2O5/c2*1-4-34-20(31)22(3)18(17(30)13-7-11-16(12-8-13)29(32)33)21(2,23(25,26)27)19(28-22)14-5-9-15(24)10-6-14/h2*5-12,18-19,28H,4H2,1-3H3/t2*18-,19+,21-,22+/m11/s1
InChIKeyGIZZEWBQQYJXCJ-JGCFLLJUSA-N
MW1086.67 g/mol
LogP10.78
Rot. Bonds12

About ethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate

ethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 139125939) has the molecular formula C46H44Br2F6N4O10 and a molecular weight of 1086.67 g/mol. Its IUPAC name is ethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID139125939
Molecular FormulaC46H44Br2F6N4O10
Molecular Weight1086.67 g/mol
Exact Mass1084.13
IUPAC Nameethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)N[C@@H](c2ccc(Br)cc2)[C@](C)(C(F)(F)F)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1.CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(Br)cc2)[C@](C)(C(F)(F)F)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C23H22BrF3N2O5/c2*1-4-34-20(31)22(3)18(17(30)13-7-11-16(12-8-13)29(32)33)21(2,23(25,26)27)19(28-22)14-5-9-15(24)10-6-14/h2*5-12,18-19,28H,4H2,1-3H3/t2*18-,19+,21-,22+/m11/s1
InChIKeyGIZZEWBQQYJXCJ-JGCFLLJUSA-N
XLogP10.78
TPSA197.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.67
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate
CID 132511075
cis-ethyl (1S,2S)-2-(4-bromobenzoyl)-1-fluorocyclopropane-1-carboxylate
CID 102131959
ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 5255000
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878368
ethyl (3aS,6aS)-5-(4-bromophenyl)-1-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530386
ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
CID 140568387
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
1-bromo-4-nitrobenzene;ethane
CID 91498714
diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
CID 132584979

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 139125939) is ethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(Br)cc2)[C@](C)(C(F)(F)F)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1.CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(Br)cc2)[C@](C)(C(F)(F)F)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is GIZZEWBQQYJXCJ-JGCFLLJUSA-N. The full InChI is InChI=1S/2C23H22BrF3N2O5/c2*1-4-34-20(31)22(3)18(17(30)13-7-11-16(12-8-13)29(32)33)21(2,23(25,26)27)19(28-22)14-5-9-15(24)10-6-14/h2*5-12,18-19,28H,4H2,1-3H3/t2*18-,19+,21-,22+/m11/s1.
What are the key properties of ethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
ethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 1086.67 g/mol, XLogP of 10.78, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4R,5S)-5-(4-bromophenyl)-2,4-dimethyl-3-(4-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 139125939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).