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

C15H22BrN3O2 — CID 154726838

IUPACtert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Br)nc1
InChIInChI=1S/C15H22BrN3O2/c1-11-10-18(14(20)21-15(2,3)4)7-8-19(11)12-5-6-13(16)17-9-12/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyLUNSAIDTSMVGRJ-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.29
Rot. Bonds1

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

tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate (PubChem CID 154726838) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
PubChem CID154726838
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Nametert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Br)nc1
InChIInChI=1S/C15H22BrN3O2/c1-11-10-18(14(20)21-15(2,3)4)7-8-19(11)12-5-6-13(16)17-9-12/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyLUNSAIDTSMVGRJ-UHFFFAOYSA-N
XLogP3.29
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methoxy-[5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]-oxoazanium
CID 156735964
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555234
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 124559663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate (CID 154726838) is tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Br)nc1.
What is the InChIKey of tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is LUNSAIDTSMVGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-11-10-18(14(20)21-15(2,3)4)7-8-19(11)12-5-6-13(16)17-9-12/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 154726838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).