tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H22BrFN2O2 — CID 123953382

IUPACtert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1C(c1cnc(F)c(Br)c1)C2
InChIInChI=1S/C17H22BrFN2O2/c1-17(2,3)23-16(22)21-11-5-4-6-14(21)12(8-11)10-7-13(18)15(19)20-9-10/h7,9,11-12,14H,4-6,8H2,1-3H3
InChIKeyPJSWFCVSCQCSIC-UHFFFAOYSA-N
MW385.28 g/mol
LogP4.63
Rot. Bonds1

About tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 123953382) has the molecular formula C17H22BrFN2O2 and a molecular weight of 385.28 g/mol. Its IUPAC name is tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID123953382
Molecular FormulaC17H22BrFN2O2
Molecular Weight385.28 g/mol
Exact Mass384.08
IUPAC Nametert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1C(c1cnc(F)c(Br)c1)C2
InChIInChI=1S/C17H22BrFN2O2/c1-17(2,3)23-16(22)21-11-5-4-6-14(21)12(8-11)10-7-13(18)15(19)20-9-10/h7,9,11-12,14H,4-6,8H2,1-3H3
InChIKeyPJSWFCVSCQCSIC-UHFFFAOYSA-N
XLogP4.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
1-(3-((5-Bromopyridin-3-yl)methyl)piperidin-1-yl)ethanone
CID 66509837
Tert-butyl 4-[(2-fluoro-3-pyridinyl)methyl]piperidine-1-carboxylate
CID 19698666
Tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 20669027
tert-butyl 5-(6-fluoro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 21893275
Tert-butyl 3-(5-fluoropyridin-3-yl)pyrrolidine-1-carboxylate
CID 58408478
Tert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate
CID 58472183
Tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate
CID 58472186
Tert-butyl 3-(2-fluoro-3-pyridinyl)piperidine-1-carboxylate
CID 58547903
Tert-butyl 2-(2-fluoropyridin-3-yl)piperidine-1-carboxylate
CID 59327149
Tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
Tert-butyl 4-[5-(trifluoromethyl)pyridin-3-yl]piperidine-1-carboxylate
CID 59833578

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 123953382) is tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1C(c1cnc(F)c(Br)c1)C2.
What is the InChIKey of tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PJSWFCVSCQCSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O2/c1-17(2,3)23-16(22)21-11-5-4-6-14(21)12(8-11)10-7-13(18)15(19)20-9-10/h7,9,11-12,14H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 385.28 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-bromo-6-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 123953382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).