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

C15H20BrN3O4 — CID 90909881

IUPACtert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrN3O4/c1-15(2,3)23-14(20)18-7-6-17-9-13(18)11-5-4-10(16)8-12(11)19(21)22/h4-5,8,13,17H,6-7,9H2,1-3H3
InChIKeyZBNILJZJLFGZHB-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.24
Rot. Bonds2

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

tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate (PubChem CID 90909881) has the molecular formula C15H20BrN3O4 and a molecular weight of 386.25 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate
PubChem CID90909881
Molecular FormulaC15H20BrN3O4
Molecular Weight386.25 g/mol
Exact Mass385.06
IUPAC Nametert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrN3O4/c1-15(2,3)23-14(20)18-7-6-17-9-13(18)11-5-4-10(16)8-12(11)19(21)22/h4-5,8,13,17H,6-7,9H2,1-3H3
InChIKeyZBNILJZJLFGZHB-UHFFFAOYSA-N
XLogP3.24
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(1-benzofuran-4-yl)piperazine-1-carboxylate
CID 22277253
tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 155670710
tert-butyl 2-(4-amino-2-fluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176897650
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)piperazine-1-carboxylate
CID 169083058
tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
CID 135157941
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092
tert-butyl 2-[4-(2-bromo-6-methoxy-3,4-dihydronaphthalen-1-yl)-2-fluorophenyl]piperazine-1-carboxylate
CID 175591730
tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 175693507
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate
CID 174578129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate (CID 90909881) is tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is ZBNILJZJLFGZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O4/c1-15(2,3)23-14(20)18-7-6-17-9-13(18)11-5-4-10(16)8-12(11)19(21)22/h4-5,8,13,17H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate?
tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 386.25 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 90909881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).