tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C15H18BrFN2O2 — CID 164760595

IUPACtert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc(Br)ccc2F)CC1
InChIInChI=1S/C15H18BrFN2O2/c1-15(2,3)21-14(20)19-8-6-10(7-9-19)13-11(17)4-5-12(16)18-13/h4-6H,7-9H2,1-3H3
InChIKeyFTSXZLWYFIZMTO-UHFFFAOYSA-N
MW357.22 g/mol
LogP4.01
Rot. Bonds1

About tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164760595) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID164760595
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Nametert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc(Br)ccc2F)CC1
InChIInChI=1S/C15H18BrFN2O2/c1-15(2,3)21-14(20)19-8-6-10(7-9-19)13-11(17)4-5-12(16)18-13/h4-6H,7-9H2,1-3H3
InChIKeyFTSXZLWYFIZMTO-UHFFFAOYSA-N
XLogP4.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 164760595) is tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2nc(Br)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FTSXZLWYFIZMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-15(2,3)21-14(20)19-8-6-10(7-9-19)13-11(17)4-5-12(16)18-13/h4-6H,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 357.22 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164760595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).