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

C17H22ClFN2O2 — CID 130398338

IUPACethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)c(C)cc1F
InChIInChI=1S/C17H22ClFN2O2/c1-3-23-17(22)13-10-4-6-11(7-5-10)14(13)20-16-12(19)8-9(2)15(18)21-16/h8,10-11,13-14H,3-7H2,1-2H3,(H,20,21)/t10?,11?,13-,14-/m0/s1
InChIKeyMYSUKGOZTRPBBJ-OQSWDALSSA-N
MW340.83 g/mol
LogP3.96
Rot. Bonds4

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

ethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 130398338) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID130398338
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Nameethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)c(C)cc1F
InChIInChI=1S/C17H22ClFN2O2/c1-3-23-17(22)13-10-4-6-11(7-5-10)14(13)20-16-12(19)8-9(2)15(18)21-16/h8,10-11,13-14H,3-7H2,1-2H3,(H,20,21)/t10?,11?,13-,14-/m0/s1
InChIKeyMYSUKGOZTRPBBJ-OQSWDALSSA-N
XLogP3.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.96
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 ethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 130398338) is ethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)c(C)cc1F.
What is the InChIKey of ethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is MYSUKGOZTRPBBJ-OQSWDALSSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c1-3-23-17(22)13-10-4-6-11(7-5-10)14(13)20-16-12(19)8-9(2)15(18)21-16/h8,10-11,13-14H,3-7H2,1-2H3,(H,20,21)/t10?,11?,13-,14-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 340.83 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 130398338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).