tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate

C50H50Br2N4O14 — CID 139192606

IUPACtert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate
SMILESCOc1ccc([C@@H](C[N+](=O)[O-])[C@H]2C(=O)N(C(=O)OC(C)(C)C)C(=O)/C2=C/c2ccc(Br)cc2)cc1.COc1ccc([C@@H](C[N+](=O)[O-])[C@H]2C(=O)N(C(=O)OC(C)(C)C)C(=O)/C2=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/2C25H25BrN2O7/c2*1-25(2,3)35-24(31)28-22(29)19(13-15-5-9-17(26)10-6-15)21(23(28)30)20(14-27(32)33)16-7-11-18(34-4)12-8-16/h2*5-13,20-21H,14H2,1-4H3/b2*19-13+/t2*20-,21+/m11/s1
InChIKeyCWQTVOVWYFNLDK-DOFHQSAHSA-N
MW1090.77 g/mol
LogP9.64
Rot. Bonds12

About tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate

tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate (PubChem CID 139192606) has the molecular formula C50H50Br2N4O14 and a molecular weight of 1090.77 g/mol. Its IUPAC name is tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate
PubChem CID139192606
Molecular FormulaC50H50Br2N4O14
Molecular Weight1090.77 g/mol
Exact Mass1088.17
IUPAC Nametert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate
SMILESCOc1ccc([C@@H](C[N+](=O)[O-])[C@H]2C(=O)N(C(=O)OC(C)(C)C)C(=O)/C2=C/c2ccc(Br)cc2)cc1.COc1ccc([C@@H](C[N+](=O)[O-])[C@H]2C(=O)N(C(=O)OC(C)(C)C)C(=O)/C2=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/2C25H25BrN2O7/c2*1-25(2,3)35-24(31)28-22(29)19(13-15-5-9-17(26)10-6-15)21(23(28)30)20(14-27(32)33)16-7-11-18(34-4)12-8-16/h2*5-13,20-21H,14H2,1-4H3/b2*19-13+/t2*20-,21+/m11/s1
InChIKeyCWQTVOVWYFNLDK-DOFHQSAHSA-N
XLogP9.64
TPSA232.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.77
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate
CID 73054951
N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline
CID 102291890
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18800042
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
tert-butyl (2S)-2-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxylate
CID 67289222
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate (CID 139192606) is tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate is COc1ccc([C@@H](C[N+](=O)[O-])[C@H]2C(=O)N(C(=O)OC(C)(C)C)C(=O)/C2=C/c2ccc(Br)cc2)cc1.COc1ccc([C@@H](C[N+](=O)[O-])[C@H]2C(=O)N(C(=O)OC(C)(C)C)C(=O)/C2=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate?
The InChIKey is CWQTVOVWYFNLDK-DOFHQSAHSA-N. The full InChI is InChI=1S/2C25H25BrN2O7/c2*1-25(2,3)35-24(31)28-22(29)19(13-15-5-9-17(26)10-6-15)21(23(28)30)20(14-27(32)33)16-7-11-18(34-4)12-8-16/h2*5-13,20-21H,14H2,1-4H3/b2*19-13+/t2*20-,21+/m11/s1.
What are the key properties of tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate?
tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate has a molecular weight of 1090.77 g/mol, XLogP of 9.64, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E,4R)-3-[(4-bromophenyl)methylidene]-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2,5-dioxopyrrolidine-1-carboxylate is sourced from PubChem (CID 139192606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).