tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate

C17H26BrN3O2 — CID 107095257

IUPACtert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(NCc2cncc(Br)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26BrN3O2/c1-12-7-15(20-10-13-8-14(18)11-19-9-13)5-6-21(12)16(22)23-17(2,3)4/h8-9,11-12,15,20H,5-7,10H2,1-4H3
InChIKeyFAIBZAJKKYWRCA-UHFFFAOYSA-N
MW384.32 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate

tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate (PubChem CID 107095257) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate
PubChem CID107095257
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Nametert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(NCc2cncc(Br)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26BrN3O2/c1-12-7-15(20-10-13-8-14(18)11-19-9-13)5-6-21(12)16(22)23-17(2,3)4/h8-9,11-12,15,20H,5-7,10H2,1-4H3
InChIKeyFAIBZAJKKYWRCA-UHFFFAOYSA-N
XLogP3.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-methyl-4-(1H-pyrazol-4-ylmethylamino)piperidine-1-carboxylate
CID 166514038
tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate
CID 104856976
tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107095221
tert-butyl 4-[(3-ethylimidazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107255150
tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate
CID 107095292
tert-butyl 4-(1H-imidazol-2-ylmethylamino)-2-methylpiperidine-1-carboxylate
CID 107095228
tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107166945
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate
CID 70231955
tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107255197
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl 2-[[(5-bromo-3-pyridinyl)-methylamino]methyl]azetidine-1-carboxylate
CID 91241009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate (CID 107095257) is tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate is CC1CC(NCc2cncc(Br)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate?
The InChIKey is FAIBZAJKKYWRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-12-7-15(20-10-13-8-14(18)11-19-9-13)5-6-21(12)16(22)23-17(2,3)4/h8-9,11-12,15,20H,5-7,10H2,1-4H3.
What are the key properties of tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate?
tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate has a molecular weight of 384.32 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 107095257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).