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

C22H24BrFN2O2 — CID 11496047

IUPACtert-butyl (1R,4S)-2-[6-bromo-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(Br)c(-c3ccc(F)cc3)c1)C2
InChIInChI=1S/C22H24BrFN2O2/c1-22(2,3)28-21(27)26-16-8-9-19(26)17(11-16)14-10-18(20(23)25-12-14)13-4-6-15(24)7-5-13/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3/t16-,17?,19+/m0/s1
InChIKeyKFHOBXDJVIJMMN-LVLJQFTKSA-N
MW447.35 g/mol
LogP5.91
Rot. Bonds2

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

tert-butyl (1R,4S)-2-[6-bromo-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 11496047) has the molecular formula C22H24BrFN2O2 and a molecular weight of 447.35 g/mol. Its IUPAC name is tert-butyl (1R,4S)-2-[6-bromo-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-2-[6-bromo-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID11496047
Molecular FormulaC22H24BrFN2O2
Molecular Weight447.35 g/mol
Exact Mass446.10
IUPAC Nametert-butyl (1R,4S)-2-[6-bromo-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(Br)c(-c3ccc(F)cc3)c1)C2
InChIInChI=1S/C22H24BrFN2O2/c1-22(2,3)28-21(27)26-16-8-9-19(26)17(11-16)14-10-18(20(23)25-12-14)13-4-6-15(24)7-5-13/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3/t16-,17?,19+/m0/s1
InChIKeyKFHOBXDJVIJMMN-LVLJQFTKSA-N
XLogP5.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.35
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Tert-butyl 2-(5-amino-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 18619788
Tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 20669027
Methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 21188429
Tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]-4-fluoropiperidine-1-carboxylate
CID 58472186
Tert-butyl 2-[5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 68044246
(S)-4-(5-bromo-pyridin-3-ylmethyl)-3-(4-fluoro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 68748476
Tert-butyl 4-[(5-bromo-3-pyridinyl)methyl]-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68748478
Tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 72678881
Tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 72678882
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
2-(5-(4-Cyano-phenyl)-6-fluoro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester
CID 89655578
(S)-3-(4-(5-bromo-2-fluoropyridin-3-yl)phenyl)-5,5-dimethyl-4-phenyloxazolidin-2-one
CID 89813722

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-2-[6-bromo-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-2-[6-bromo-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 11496047) is tert-butyl (1R,4S)-2-[6-bromo-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-bromo-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-2-[6-bromo-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(Br)c(-c3ccc(F)cc3)c1)C2.
What is the InChIKey of tert-butyl (1R,4S)-2-[6-bromo-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is KFHOBXDJVIJMMN-LVLJQFTKSA-N. The full InChI is InChI=1S/C22H24BrFN2O2/c1-22(2,3)28-21(27)26-16-8-9-19(26)17(11-16)14-10-18(20(23)25-12-14)13-4-6-15(24)7-5-13/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3/t16-,17?,19+/m0/s1.
What are the key properties of tert-butyl (1R,4S)-2-[6-bromo-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1R,4S)-2-[6-bromo-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 447.35 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-2-[6-bromo-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 11496047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).