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

C19H26BrFN2O4 — CID 121333413

IUPAC1-O-tert-butyl 4-O-methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2nc(Br)ccc2F)CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C19H26BrFN2O4/c1-12-10-19(16(24)26-5,11-14-13(21)6-7-15(20)22-14)8-9-23(12)17(25)27-18(2,3)4/h6-7,12H,8-11H2,1-5H3/t12-,19-/m1/s1
InChIKeyYTKDLOYIODCJIO-CWTRNNRKSA-N
MW445.33 g/mol
LogP4.10
Rot. Bonds3

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

1-O-tert-butyl 4-O-methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate (PubChem CID 121333413) has the molecular formula C19H26BrFN2O4 and a molecular weight of 445.33 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
PubChem CID121333413
Molecular FormulaC19H26BrFN2O4
Molecular Weight445.33 g/mol
Exact Mass444.11
IUPAC Name1-O-tert-butyl 4-O-methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2nc(Br)ccc2F)CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C19H26BrFN2O4/c1-12-10-19(16(24)26-5,11-14-13(21)6-7-15(20)22-14)8-9-23(12)17(25)27-18(2,3)4/h6-7,12H,8-11H2,1-5H3/t12-,19-/m1/s1
InChIKeyYTKDLOYIODCJIO-CWTRNNRKSA-N
XLogP4.10
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 54.10
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 (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate (CID 121333413) is 1-O-tert-butyl 4-O-methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate is COC(=O)[C@]1(Cc2nc(Br)ccc2F)CCN(C(=O)OC(C)(C)C)[C@H](C)C1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
The InChIKey is YTKDLOYIODCJIO-CWTRNNRKSA-N. The full InChI is InChI=1S/C19H26BrFN2O4/c1-12-10-19(16(24)26-5,11-14-13(21)6-7-15(20)22-14)8-9-23(12)17(25)27-18(2,3)4/h6-7,12H,8-11H2,1-5H3/t12-,19-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate has a molecular weight of 445.33 g/mol, XLogP of 4.10, 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 (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 121333413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).