methyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate

C15H19ClFN3O2 — CID 88543590

IUPACmethyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)c(N)cc1F
InChIInChI=1S/C15H19ClFN3O2/c1-22-15(21)11-7-2-4-8(5-3-7)12(11)19-14-9(17)6-10(18)13(16)20-14/h6-8,11-12H,2-5,18H2,1H3,(H,19,20)/t7?,8?,11-,12-/m0/s1
InChIKeyWWOXMCXJJMZUBM-KBOCCFJNSA-N
MW327.79 g/mol
LogP2.85
Rot. Bonds3

About methyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate

methyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 88543590) has the molecular formula C15H19ClFN3O2 and a molecular weight of 327.79 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID88543590
Molecular FormulaC15H19ClFN3O2
Molecular Weight327.79 g/mol
Exact Mass327.11
IUPAC Namemethyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)c(N)cc1F
InChIInChI=1S/C15H19ClFN3O2/c1-22-15(21)11-7-2-4-8(5-3-7)12(11)19-14-9(17)6-10(18)13(16)20-14/h6-8,11-12H,2-5,18H2,1H3,(H,19,20)/t7?,8?,11-,12-/m0/s1
InChIKeyWWOXMCXJJMZUBM-KBOCCFJNSA-N
XLogP2.85
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.85
H-Bond Donors ≤ 52
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 methyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 88543590) is methyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)c(N)cc1F.
What is the InChIKey of methyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is WWOXMCXJJMZUBM-KBOCCFJNSA-N. The full InChI is InChI=1S/C15H19ClFN3O2/c1-22-15(21)11-7-2-4-8(5-3-7)12(11)19-14-9(17)6-10(18)13(16)20-14/h6-8,11-12H,2-5,18H2,1H3,(H,19,20)/t7?,8?,11-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 327.79 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(5-amino-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 88543590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).