tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate

C18H28BrN3O2 — CID 87458085

IUPACtert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1(C)NCCc1cccc(Br)n1
InChIInChI=1S/C18H28BrN3O2/c1-17(2,3)24-16(23)22-13-6-5-11-18(22,4)20-12-10-14-8-7-9-15(19)21-14/h7-9,20H,5-6,10-13H2,1-4H3
InChIKeyRQULWOVPYVMTEX-UHFFFAOYSA-N
MW398.35 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate

tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate (PubChem CID 87458085) has the molecular formula C18H28BrN3O2 and a molecular weight of 398.35 g/mol. Its IUPAC name is tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate
PubChem CID87458085
Molecular FormulaC18H28BrN3O2
Molecular Weight398.35 g/mol
Exact Mass397.14
IUPAC Nametert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1(C)NCCc1cccc(Br)n1
InChIInChI=1S/C18H28BrN3O2/c1-17(2,3)24-16(23)22-13-6-5-11-18(22,4)20-12-10-14-8-7-9-15(19)21-14/h7-9,20H,5-6,10-13H2,1-4H3
InChIKeyRQULWOVPYVMTEX-UHFFFAOYSA-N
XLogP4.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 54.11
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 4-[[(6-methyl-2-pyridinyl)methylamino]methyl]piperidine-1-carboxylate
CID 103730224
t-Butyl-4-(6-bromopyridin-2-yl)-4-fluoropiperidine-1-carboxylate
CID 152737070
Tert-butyl 4-(6-bromopyridin-2-yl)piperidine-1-carboxylate
CID 16215377
Tert-butyl 4-((6-bromopyridin-2-yl)fluoromethylene)piperidine-1-carboxylate
CID 156497797
tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164760595
tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate
CID 167230504
tert-Butyl 4-((6-bromopyridin-2-yl)difluoromethyl)piperidine-1-carboxylate
CID 167388906
tert-butyl N-[2-(6-bromo-2-pyridinyl)-2,2-difluoroethyl]-N-methylcarbamate
CID 167511703
tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate
CID 170577042
tert-butyl N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate
CID 171624749
Tert-butyl 3-(6-bromo-4-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 176213387
tert-butyl 5-(6-bromo-5-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176213390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate (CID 87458085) is tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1(C)NCCc1cccc(Br)n1.
What is the InChIKey of tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate?
The InChIKey is RQULWOVPYVMTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O2/c1-17(2,3)24-16(23)22-13-6-5-11-18(22,4)20-12-10-14-8-7-9-15(19)21-14/h7-9,20H,5-6,10-13H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate?
tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate has a molecular weight of 398.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 87458085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).