tert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C22H26FN3O2 — CID 11632386

IUPACtert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C(c1cnc(N)c(-c3ccc(F)cc3)c1)C2
InChIInChI=1S/C22H26FN3O2/c1-22(2,3)28-21(27)26-16-8-9-19(26)17(11-16)14-10-18(20(24)25-12-14)13-4-6-15(23)7-5-13/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3,(H2,24,25)/t16-,17?,19+/m0/s1
InChIKeyIFEXGECUAVXVDL-LVLJQFTKSA-N
MW383.47 g/mol
LogP4.73
Rot. Bonds2

About tert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 11632386) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID11632386
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Nametert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C(c1cnc(N)c(-c3ccc(F)cc3)c1)C2
InChIInChI=1S/C22H26FN3O2/c1-22(2,3)28-21(27)26-16-8-9-19(26)17(11-16)14-10-18(20(24)25-12-14)13-4-6-15(23)7-5-13/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3,(H2,24,25)/t16-,17?,19+/m0/s1
InChIKeyIFEXGECUAVXVDL-LVLJQFTKSA-N
XLogP4.73
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 11632386) is tert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C(c1cnc(N)c(-c3ccc(F)cc3)c1)C2.
What is the InChIKey of tert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is IFEXGECUAVXVDL-LVLJQFTKSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-22(2,3)28-21(27)26-16-8-9-19(26)17(11-16)14-10-18(20(24)25-12-14)13-4-6-15(23)7-5-13/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3,(H2,24,25)/t16-,17?,19+/m0/s1.
What are the key properties of tert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-2-[6-amino-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 11632386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).