tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C18H24BrN3O3 — CID 126653973

IUPACtert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)22-12-9-7-11(8-10-12)15(22)16(23)21-14-6-4-5-13(19)20-14/h4-6,11-12,15H,7-10H2,1-3H3,(H,20,21,23)/t11?,12?,15-/m0/s1
InChIKeyXGWTUZPFORCJDJ-QOZQQMKHSA-N
MW410.31 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 126653973) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID126653973
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Nametert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)22-12-9-7-11(8-10-12)15(22)16(23)21-14-6-4-5-13(19)20-14/h4-6,11-12,15H,7-10H2,1-3H3,(H,20,21,23)/t11?,12?,15-/m0/s1
InChIKeyXGWTUZPFORCJDJ-QOZQQMKHSA-N
XLogP3.96
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 126653973) is tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is XGWTUZPFORCJDJ-QOZQQMKHSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)22-12-9-7-11(8-10-12)15(22)16(23)21-14-6-4-5-13(19)20-14/h4-6,11-12,15H,7-10H2,1-3H3,(H,20,21,23)/t11?,12?,15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 410.31 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 126653973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).