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

C16H17ClFN3O2 — CID 86707198

IUPACmethyl (2S,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C16H17ClFN3O2/c1-23-16(22)12-8-2-4-9(5-3-8)13(12)20-15-11(18)6-10(7-19)14(17)21-15/h6,8-9,12-13H,2-5H2,1H3,(H,20,21)/t8?,9?,12-,13-/m0/s1
InChIKeyALQWFRJPGVKXRS-KGXPXNLBSA-N
MW337.78 g/mol
LogP3.14
Rot. Bonds3

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

methyl (2S,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 86707198) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID86707198
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Namemethyl (2S,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C16H17ClFN3O2/c1-23-16(22)12-8-2-4-9(5-3-8)13(12)20-15-11(18)6-10(7-19)14(17)21-15/h6,8-9,12-13H,2-5H2,1H3,(H,20,21)/t8?,9?,12-,13-/m0/s1
InChIKeyALQWFRJPGVKXRS-KGXPXNLBSA-N
XLogP3.14
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.14
H-Bond Donors ≤ 51
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-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 86707198) is methyl (2S,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)c(C#N)cc1F.
What is the InChIKey of methyl (2S,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is ALQWFRJPGVKXRS-KGXPXNLBSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-23-16(22)12-8-2-4-9(5-3-8)13(12)20-15-11(18)6-10(7-19)14(17)21-15/h6,8-9,12-13H,2-5H2,1H3,(H,20,21)/t8?,9?,12-,13-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 337.78 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 86707198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).