tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate

C17H23BrClN3O3 — CID 176590775

IUPACtert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1c1cc(Cl)nc(Br)c1
InChIInChI=1S/C17H23BrClN3O3/c1-10-15(12-8-13(18)20-14(19)9-12)22(11(2)23)7-6-21(10)16(24)25-17(3,4)5/h8-10,15H,6-7H2,1-5H3
InChIKeyNSOSUIREOZJMET-UHFFFAOYSA-N
MW432.75 g/mol
LogP4.03
Rot. Bonds1

About tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate (PubChem CID 176590775) has the molecular formula C17H23BrClN3O3 and a molecular weight of 432.75 g/mol. Its IUPAC name is tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
PubChem CID176590775
Molecular FormulaC17H23BrClN3O3
Molecular Weight432.75 g/mol
Exact Mass431.06
IUPAC Nametert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1c1cc(Cl)nc(Br)c1
InChIInChI=1S/C17H23BrClN3O3/c1-10-15(12-8-13(18)20-14(19)9-12)22(11(2)23)7-6-21(10)16(24)25-17(3,4)5/h8-10,15H,6-7H2,1-5H3
InChIKeyNSOSUIREOZJMET-UHFFFAOYSA-N
XLogP4.03
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.75
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-acetyl-3-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate
CID 176590687
tert-butyl (2R,3R)-4-acetyl-3-[3-chloro-5-(2-methylpyrimidin-5-yl)phenyl]-2-methylpiperazine-1-carboxylate
CID 176590913
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol
CID 176677084
tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane
CID 176676781
tert-butyl 4-acetyl-5-(3-bromo-5-chlorophenyl)-2-methylpiperazine-1-carboxylate
CID 176590708
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
1-[(2R,5R)-2-(2-bromo-6-chloro-4-pyridinyl)-5-(methoxymethyl)piperazin-1-yl]ethanone
CID 176590999
tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86329117
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl 4-(4-bromo-1,3-thiazole-2-carbonyl)-2-methylpiperazine-1-carboxylate
CID 175469661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate (CID 176590775) is tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate is CC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1c1cc(Cl)nc(Br)c1.
What is the InChIKey of tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is NSOSUIREOZJMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrClN3O3/c1-10-15(12-8-13(18)20-14(19)9-12)22(11(2)23)7-6-21(10)16(24)25-17(3,4)5/h8-10,15H,6-7H2,1-5H3.
What are the key properties of tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 432.75 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176590775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).