tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate

C18H24BrN3O6 — CID 67550719

IUPACtert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24BrN3O6/c1-5-27-16(23)13-10-12(19)11-14(22(25)26)15(13)20-6-8-21(9-7-20)17(24)28-18(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyWNFWFCFXYHDFCQ-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate

tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate (PubChem CID 67550719) has the molecular formula C18H24BrN3O6 and a molecular weight of 458.31 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate
PubChem CID67550719
Molecular FormulaC18H24BrN3O6
Molecular Weight458.31 g/mol
Exact Mass457.08
IUPAC Nametert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24BrN3O6/c1-5-27-16(23)13-10-12(19)11-14(22(25)26)15(13)20-6-8-21(9-7-20)17(24)28-18(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyWNFWFCFXYHDFCQ-UHFFFAOYSA-N
XLogP3.59
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 15907526
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
tert-butyl 4-[(3-bromo-4-nitrophenyl)methyl]piperazine-1-carboxylate
CID 156865897
tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
CID 177180159
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229542
tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate
CID 102814349
tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate
CID 82490367

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate (CID 67550719) is tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate is CCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is WNFWFCFXYHDFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O6/c1-5-27-16(23)13-10-12(19)11-14(22(25)26)15(13)20-6-8-21(9-7-20)17(24)28-18(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 458.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 67550719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).