tert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

C20H28BrFN2O4 — CID 163303910

IUPACtert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
SMILESC[C@@H]1C[C@](Cc2nc(Br)cc(C3(O)COC3)c2F)(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C20H28BrFN2O4/c1-12-8-19(5-6-23-12,17(25)28-18(2,3)4)9-14-16(22)13(7-15(21)24-14)20(26)10-27-11-20/h7,12,23,26H,5-6,8-11H2,1-4H3/t12-,19-/m1/s1
InChIKeyMKFGONWSVJLTLM-CWTRNNRKSA-N
MW459.36 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

tert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 163303910) has the molecular formula C20H28BrFN2O4 and a molecular weight of 459.36 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
PubChem CID163303910
Molecular FormulaC20H28BrFN2O4
Molecular Weight459.36 g/mol
Exact Mass458.12
IUPAC Nametert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
SMILESC[C@@H]1C[C@](Cc2nc(Br)cc(C3(O)COC3)c2F)(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C20H28BrFN2O4/c1-12-8-19(5-6-23-12,17(25)28-18(2,3)4)9-14-16(22)13(7-15(21)24-14)20(26)10-27-11-20/h7,12,23,26H,5-6,8-11H2,1-4H3/t12-,19-/m1/s1
InChIKeyMKFGONWSVJLTLM-CWTRNNRKSA-N
XLogP2.84
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (CID 163303910) is tert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is C[C@@H]1C[C@](Cc2nc(Br)cc(C3(O)COC3)c2F)(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
The InChIKey is MKFGONWSVJLTLM-CWTRNNRKSA-N. The full InChI is InChI=1S/C20H28BrFN2O4/c1-12-8-19(5-6-23-12,17(25)28-18(2,3)4)9-14-16(22)13(7-15(21)24-14)20(26)10-27-11-20/h7,12,23,26H,5-6,8-11H2,1-4H3/t12-,19-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
tert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 459.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[[6-bromo-3-fluoro-4-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 163303910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).