methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate

C20H28BrFN2O3 — CID 138565956

IUPACmethyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate
SMILESC=C(OC(C)(C)C)N1CC[C@@](Cc2nc(Br)ccc2F)(C(=O)OC)C[C@H]1C
InChIInChI=1S/C20H28BrFN2O3/c1-13-11-20(18(25)26-6,12-16-15(22)7-8-17(21)23-16)9-10-24(13)14(2)27-19(3,4)5/h7-8,13H,2,9-12H2,1,3-6H3/t13-,20-/m1/s1
InChIKeyNDFGCPWPFOXBSA-ZUOKHONESA-N
MW443.36 g/mol
LogP4.46
Rot. Bonds5

About methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate

methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate (PubChem CID 138565956) has the molecular formula C20H28BrFN2O3 and a molecular weight of 443.36 g/mol. Its IUPAC name is methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate
PubChem CID138565956
Molecular FormulaC20H28BrFN2O3
Molecular Weight443.36 g/mol
Exact Mass442.13
IUPAC Namemethyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate
SMILESC=C(OC(C)(C)C)N1CC[C@@](Cc2nc(Br)ccc2F)(C(=O)OC)C[C@H]1C
InChIInChI=1S/C20H28BrFN2O3/c1-13-11-20(18(25)26-6,12-16-15(22)7-8-17(21)23-16)9-10-24(13)14(2)27-19(3,4)5/h7-8,13H,2,9-12H2,1,3-6H3/t13-,20-/m1/s1
InChIKeyNDFGCPWPFOXBSA-ZUOKHONESA-N
XLogP4.46
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate?
The IUPAC name of methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate (CID 138565956) is methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate is C=C(OC(C)(C)C)N1CC[C@@](Cc2nc(Br)ccc2F)(C(=O)OC)C[C@H]1C.
What is the InChIKey of methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate?
The InChIKey is NDFGCPWPFOXBSA-ZUOKHONESA-N. The full InChI is InChI=1S/C20H28BrFN2O3/c1-13-11-20(18(25)26-6,12-16-15(22)7-8-17(21)23-16)9-10-24(13)14(2)27-19(3,4)5/h7-8,13H,2,9-12H2,1,3-6H3/t13-,20-/m1/s1.
What are the key properties of methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate?
methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate has a molecular weight of 443.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate is sourced from PubChem (CID 138565956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).