methyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate

C13H17FN2O3 — CID 58230917

IUPACmethyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Oc2ccc(N)c(F)n2)CC1
InChIInChI=1S/C13H17FN2O3/c1-18-13(17)8-2-4-9(5-3-8)19-11-7-6-10(15)12(14)16-11/h6-9H,2-5,15H2,1H3
InChIKeyJGRPQNVKNDFGEL-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.91
Rot. Bonds3

About methyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate

methyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate (PubChem CID 58230917) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate
PubChem CID58230917
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Namemethyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Oc2ccc(N)c(F)n2)CC1
InChIInChI=1S/C13H17FN2O3/c1-18-13(17)8-2-4-9(5-3-8)19-11-7-6-10(15)12(14)16-11/h6-9H,2-5,15H2,1H3
InChIKeyJGRPQNVKNDFGEL-UHFFFAOYSA-N
XLogP1.91
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.91
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 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate (CID 58230917) is methyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(Oc2ccc(N)c(F)n2)CC1.
What is the InChIKey of methyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate?
The InChIKey is JGRPQNVKNDFGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-18-13(17)8-2-4-9(5-3-8)19-11-7-6-10(15)12(14)16-11/h6-9H,2-5,15H2,1H3.
What are the key properties of methyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate?
methyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate has a molecular weight of 268.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-6-fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58230917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).