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

C17H26BrN3O2 — CID 97167273

IUPACtert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cccc(Br)n1
InChIInChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)21-10-6-7-13(12-21)11-20(4)15-9-5-8-14(18)19-15/h5,8-9,13H,6-7,10-12H2,1-4H3/t13-/m0/s1
InChIKeySERGBQBAZYKPMS-ZDUSSCGKSA-N
MW384.32 g/mol
LogP3.93
Rot. Bonds3

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

tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 97167273) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
PubChem CID97167273
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Nametert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cccc(Br)n1
InChIInChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)21-10-6-7-13(12-21)11-20(4)15-9-5-8-14(18)19-15/h5,8-9,13H,6-7,10-12H2,1-4H3/t13-/m0/s1
InChIKeySERGBQBAZYKPMS-ZDUSSCGKSA-N
XLogP3.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.93
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 (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167272
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167565
tert-butyl (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167564
tert-butyl 3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647751
tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167321
tert-butyl (3R)-3-[(6-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 96889542
tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 97167307
tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167346
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167385
tert-butyl (3S)-3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167251

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate (CID 97167273) is tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate is CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cccc(Br)n1.
What is the InChIKey of tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is SERGBQBAZYKPMS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)21-10-6-7-13(12-21)11-20(4)15-9-5-8-14(18)19-15/h5,8-9,13H,6-7,10-12H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 384.32 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).