tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate

C18H28BrN3O2 — CID 97167227

IUPACtert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(Cc1ccc(Br)nc1)C[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28BrN3O2/c1-18(2,3)24-17(23)22-10-6-5-7-15(22)13-21(4)12-14-8-9-16(19)20-11-14/h8-9,11,15H,5-7,10,12-13H2,1-4H3/t15-/m0/s1
InChIKeyIIEJXQLFCRBAGH-HNNXBMFYSA-N
MW398.35 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 97167227) has the molecular formula C18H28BrN3O2 and a molecular weight of 398.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
PubChem CID97167227
Molecular FormulaC18H28BrN3O2
Molecular Weight398.35 g/mol
Exact Mass397.14
IUPAC Nametert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(Cc1ccc(Br)nc1)C[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28BrN3O2/c1-18(2,3)24-17(23)22-10-6-5-7-15(22)13-21(4)12-14-8-9-16(19)20-11-14/h8-9,11,15H,5-7,10,12-13H2,1-4H3/t15-/m0/s1
InChIKeyIIEJXQLFCRBAGH-HNNXBMFYSA-N
XLogP4.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 54.07
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 2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647567
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
tert-butyl 2-[[methyl(pyridin-2-ylmethyl)amino]methyl]piperidine-1-carboxylate
CID 71647564
tert-butyl 2-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647571
tert-butyl (2R)-2-[[(5-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167136
tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167241
tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167526
tert-butyl 2-[2-(5-bromopyrazin-2-yl)ethyl]piperidine-1-carboxylate
CID 66509380
tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate
CID 97167203
tert-butyl 2-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 71631757
tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate
CID 97167122
tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate (CID 97167227) is tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate is CN(Cc1ccc(Br)nc1)C[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is IIEJXQLFCRBAGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28BrN3O2/c1-18(2,3)24-17(23)22-10-6-5-7-15(22)13-21(4)12-14-8-9-16(19)20-11-14/h8-9,11,15H,5-7,10,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 398.35 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).