tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C18H22ClFN2O2 — CID 171972273

IUPACtert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccnc(Cl)c3F)CC1CCC2
InChIInChI=1S/C18H22ClFN2O2/c1-18(2,3)24-17(23)22-12-5-4-6-13(22)10-11(9-12)14-7-8-21-16(19)15(14)20/h7-9,12-13H,4-6,10H2,1-3H3
InChIKeyAPKLRHGDLJCULD-UHFFFAOYSA-N
MW352.84 g/mol
LogP4.82
Rot. Bonds1

About tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171972273) has the molecular formula C18H22ClFN2O2 and a molecular weight of 352.84 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171972273
Molecular FormulaC18H22ClFN2O2
Molecular Weight352.84 g/mol
Exact Mass352.14
IUPAC Nametert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccnc(Cl)c3F)CC1CCC2
InChIInChI=1S/C18H22ClFN2O2/c1-18(2,3)24-17(23)22-12-5-4-6-13(22)10-11(9-12)14-7-8-21-16(19)15(14)20/h7-9,12-13H,4-6,10H2,1-3H3
InChIKeyAPKLRHGDLJCULD-UHFFFAOYSA-N
XLogP4.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972132
tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969979
tert-butyl 3-(5-cyano-2-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970726
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
tert-butyl 3-(2-phenoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967884
tert-butyl 3-(2-ethenylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972168
tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970515
tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969463
tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973380
tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972514
tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968912

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171972273) is tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3ccnc(Cl)c3F)CC1CCC2.
What is the InChIKey of tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is APKLRHGDLJCULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O2/c1-18(2,3)24-17(23)22-12-5-4-6-13(22)10-11(9-12)14-7-8-21-16(19)15(14)20/h7-9,12-13H,4-6,10H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 352.84 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171972273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).