1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate

C20H28BrFN2O4 — CID 156534138

IUPAC1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Cc2nc(Br)ccc2F)CCN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C20H28BrFN2O4/c1-18(2,3)28-17(26)24-10-9-20(16(25)27-6,12-19(24,4)5)11-14-13(22)7-8-15(21)23-14/h7-8H,9-12H2,1-6H3
InChIKeyJLOQOVKCGDQYIF-UHFFFAOYSA-N
MW459.36 g/mol
LogP4.49
Rot. Bonds3

About 1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate (PubChem CID 156534138) has the molecular formula C20H28BrFN2O4 and a molecular weight of 459.36 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate
PubChem CID156534138
Molecular FormulaC20H28BrFN2O4
Molecular Weight459.36 g/mol
Exact Mass458.12
IUPAC Name1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Cc2nc(Br)ccc2F)CCN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C20H28BrFN2O4/c1-18(2,3)28-17(26)24-10-9-20(16(25)27-6,12-19(24,4)5)11-14-13(22)7-8-15(21)23-14/h7-8H,9-12H2,1-6H3
InChIKeyJLOQOVKCGDQYIF-UHFFFAOYSA-N
XLogP4.49
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate (CID 156534138) is 1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate is COC(=O)C1(Cc2nc(Br)ccc2F)CCN(C(=O)OC(C)(C)C)C(C)(C)C1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate?
The InChIKey is JLOQOVKCGDQYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrFN2O4/c1-18(2,3)28-17(26)24-10-9-20(16(25)27-6,12-19(24,4)5)11-14-13(22)7-8-15(21)23-14/h7-8H,9-12H2,1-6H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate has a molecular weight of 459.36 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 156534138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).