tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate

C15H20BrFN2O2 — CID 152737070

IUPACtert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2cccc(Br)n2)CC1
InChIInChI=1S/C15H20BrFN2O2/c1-14(2,3)21-13(20)19-9-7-15(17,8-10-19)11-5-4-6-12(16)18-11/h4-6H,7-10H2,1-3H3
InChIKeyZYVIDSHXIIQKLX-UHFFFAOYSA-N
MW359.24 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate

tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate (PubChem CID 152737070) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate
PubChem CID152737070
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC Nametert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2cccc(Br)n2)CC1
InChIInChI=1S/C15H20BrFN2O2/c1-14(2,3)21-13(20)19-9-7-15(17,8-10-19)11-5-4-6-12(16)18-11/h4-6H,7-10H2,1-3H3
InChIKeyZYVIDSHXIIQKLX-UHFFFAOYSA-N
XLogP4.04
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 54.04
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-2-pyridinyl)-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate (CID 152737070) is tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(c2cccc(Br)n2)CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate?
The InChIKey is ZYVIDSHXIIQKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O2/c1-14(2,3)21-13(20)19-9-7-15(17,8-10-19)11-5-4-6-12(16)18-11/h4-6H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate has a molecular weight of 359.24 g/mol, XLogP of 4.04, 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-2-pyridinyl)-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 152737070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).