tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate

C21H20BrNO6 — CID 139184449

IUPACtert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1([C@@H](C[N+](=O)[O-])c2ccc(Br)cc2)OC(=O)c2ccccc21
InChIInChI=1S/C21H20BrNO6/c1-20(2,3)29-19(25)21(16-7-5-4-6-15(16)18(24)28-21)17(12-23(26)27)13-8-10-14(22)11-9-13/h4-11,17H,12H2,1-3H3/t17-,21+/m0/s1
InChIKeyNGGKUWRORKBULZ-LAUBAEHRSA-N
MW462.30 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate

tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate (PubChem CID 139184449) has the molecular formula C21H20BrNO6 and a molecular weight of 462.30 g/mol. Its IUPAC name is tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate
PubChem CID139184449
Molecular FormulaC21H20BrNO6
Molecular Weight462.30 g/mol
Exact Mass461.05
IUPAC Nametert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1([C@@H](C[N+](=O)[O-])c2ccc(Br)cc2)OC(=O)c2ccccc21
InChIInChI=1S/C21H20BrNO6/c1-20(2,3)29-19(25)21(16-7-5-4-6-15(16)18(24)28-21)17(12-23(26)27)13-8-10-14(22)11-9-13/h4-11,17H,12H2,1-3H3/t17-,21+/m0/s1
InChIKeyNGGKUWRORKBULZ-LAUBAEHRSA-N
XLogP4.22
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate
CID 11631354
tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966135
1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate
CID 71060376
3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one
CID 78099388
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate
CID 102391570
tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate
CID 102363906
4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one
CID 4232708
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
3-(nitromethyl)-3-phenyl-2-benzofuran-1-one
CID 177465354

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate (CID 139184449) is tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate is CC(C)(C)OC(=O)[C@@]1([C@@H](C[N+](=O)[O-])c2ccc(Br)cc2)OC(=O)c2ccccc21.
What is the InChIKey of tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate?
The InChIKey is NGGKUWRORKBULZ-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H20BrNO6/c1-20(2,3)29-19(25)21(16-7-5-4-6-15(16)18(24)28-21)17(12-23(26)27)13-8-10-14(22)11-9-13/h4-11,17H,12H2,1-3H3/t17-,21+/m0/s1.
What are the key properties of tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate?
tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate has a molecular weight of 462.30 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate is sourced from PubChem (CID 139184449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).