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

C15H22BrN3O2 — CID 86329594

IUPACtert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(Br)n1
InChIInChI=1S/C15H22BrN3O2/c1-11-10-18(14(20)21-15(2,3)4)8-9-19(11)13-7-5-6-12(16)17-13/h5-7,11H,8-10H2,1-4H3/t11-/m1/s1
InChIKeyHSIURCKRLLOHIO-LLVKDONJSA-N
MW356.26 g/mol
LogP3.29
Rot. Bonds1

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

tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate (PubChem CID 86329594) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
PubChem CID86329594
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Nametert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(Br)n1
InChIInChI=1S/C15H22BrN3O2/c1-11-10-18(14(20)21-15(2,3)4)8-9-19(11)13-7-5-6-12(16)17-13/h5-7,11H,8-10H2,1-4H3/t11-/m1/s1
InChIKeyHSIURCKRLLOHIO-LLVKDONJSA-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

tert-butyl 4-(6-bromo-5-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555311
tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555234
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 58229734
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555132
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate (CID 86329594) is tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(Br)n1.
What is the InChIKey of tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is HSIURCKRLLOHIO-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-11-10-18(14(20)21-15(2,3)4)8-9-19(11)13-7-5-6-12(16)17-13/h5-7,11H,8-10H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-(6-bromo-2-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 (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86329594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).