tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C22H32BFN2O4 — CID 72678883

IUPACtert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(B3OC(C)(C)C(C)(C)O3)c1)C2
InChIInChI=1S/C22H32BFN2O4/c1-20(2,3)28-19(27)26-14-8-9-17(26)15(11-14)13-10-16(18(24)25-12-13)23-29-21(4,5)22(6,7)30-23/h10,12,14-15,17H,8-9,11H2,1-7H3
InChIKeyLHRKHSMVMVRNPY-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 72678883) has the molecular formula C22H32BFN2O4 and a molecular weight of 418.32 g/mol. Its IUPAC name is tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID72678883
Molecular FormulaC22H32BFN2O4
Molecular Weight418.32 g/mol
Exact Mass418.24
IUPAC Nametert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(B3OC(C)(C)C(C)(C)O3)c1)C2
InChIInChI=1S/C22H32BFN2O4/c1-20(2,3)28-19(27)26-14-8-9-17(26)15(11-14)13-10-16(18(24)25-12-13)23-29-21(4,5)22(6,7)30-23/h10,12,14-15,17H,8-9,11H2,1-7H3
InChIKeyLHRKHSMVMVRNPY-UHFFFAOYSA-N
XLogP3.78
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 72678883) is tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(B3OC(C)(C)C(C)(C)O3)c1)C2.
What is the InChIKey of tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is LHRKHSMVMVRNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BFN2O4/c1-20(2,3)28-19(27)26-14-8-9-17(26)15(11-14)13-10-16(18(24)25-12-13)23-29-21(4,5)22(6,7)30-23/h10,12,14-15,17H,8-9,11H2,1-7H3.
What are the key properties of tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 418.32 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 72678883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).