methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate

C15H17Cl2FN2O2 — CID 175693436

IUPACmethyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1cc(Cl)nc(Cl)c1F
InChIInChI=1S/C15H17Cl2FN2O2/c1-22-15(21)11-7-2-4-8(5-3-7)13(11)19-9-6-10(16)20-14(17)12(9)18/h6-8,11,13H,2-5H2,1H3,(H,19,20)
InChIKeyKTOIRTRWHLYOOL-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.92
Rot. Bonds3

About methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate

methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175693436) has the molecular formula C15H17Cl2FN2O2 and a molecular weight of 347.22 g/mol. Its IUPAC name is methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175693436
Molecular FormulaC15H17Cl2FN2O2
Molecular Weight347.22 g/mol
Exact Mass346.07
IUPAC Namemethyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1cc(Cl)nc(Cl)c1F
InChIInChI=1S/C15H17Cl2FN2O2/c1-22-15(21)11-7-2-4-8(5-3-7)13(11)19-9-6-10(16)20-14(17)12(9)18/h6-8,11,13H,2-5H2,1H3,(H,19,20)
InChIKeyKTOIRTRWHLYOOL-UHFFFAOYSA-N
XLogP3.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175693436) is methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1cc(Cl)nc(Cl)c1F.
What is the InChIKey of methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is KTOIRTRWHLYOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2FN2O2/c1-22-15(21)11-7-2-4-8(5-3-7)13(11)19-9-6-10(16)20-14(17)12(9)18/h6-8,11,13H,2-5H2,1H3,(H,19,20).
What are the key properties of methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 347.22 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-dichloro-3-fluoro-4-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175693436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).