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

C16H24BrN3O2 — CID 71630851

IUPACtert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccc(Br)nc2)C1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-8-4-5-13(11-20)18-9-12-6-7-14(17)19-10-12/h6-7,10,13,18H,4-5,8-9,11H2,1-3H3
InChIKeyCAZBLHSMYWMAEU-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.33
Rot. Bonds3

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

tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate (PubChem CID 71630851) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
PubChem CID71630851
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Nametert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccc(Br)nc2)C1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-8-4-5-13(11-20)18-9-12-6-7-14(17)19-10-12/h6-7,10,13,18H,4-5,8-9,11H2,1-3H3
InChIKeyCAZBLHSMYWMAEU-UHFFFAOYSA-N
XLogP3.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
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 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate
CID 97172458
tert-butyl (3R)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate
CID 97172459
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
CID 138621940
tert-butyl 3-[(4-formamidophenyl)methylamino]piperidine-1-carboxylate
CID 168653640
tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
CID 75434853
tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate
CID 169325405
tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate
CID 169357708

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate (CID 71630851) is tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NCc2ccc(Br)nc2)C1.
What is the InChIKey of tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate?
The InChIKey is CAZBLHSMYWMAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-8-4-5-13(11-20)18-9-12-6-7-14(17)19-10-12/h6-7,10,13,18H,4-5,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate?
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71630851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).