tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C16H22FN3O2 — CID 18619788

IUPACtert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(N)c1)C2
InChIInChI=1S/C16H22FN3O2/c1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(18)14(17)19-8-9/h6,8,10-11,13H,4-5,7,18H2,1-3H3
InChIKeySDEAHCQAZSOLLL-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.06
Rot. Bonds1

About tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 18619788) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID18619788
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Nametert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(N)c1)C2
InChIInChI=1S/C16H22FN3O2/c1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(18)14(17)19-8-9/h6,8,10-11,13H,4-5,7,18H2,1-3H3
InChIKeySDEAHCQAZSOLLL-UHFFFAOYSA-N
XLogP3.06
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 18619788) is tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(N)c1)C2.
What is the InChIKey of tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is SDEAHCQAZSOLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(18)14(17)19-8-9/h6,8,10-11,13H,4-5,7,18H2,1-3H3.
What are the key properties of tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 18619788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).