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

C16H19FN2O6 — CID 58230911

IUPACmethyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C(=O)Nc1cnc(OC2CCC(C(=O)OC)CC2)cc1F
InChIInChI=1S/C16H19FN2O6/c1-23-15(21)9-3-5-10(6-4-9)25-13-7-11(17)12(8-18-13)19-14(20)16(22)24-2/h7-10H,3-6H2,1-2H3,(H,19,20)
InChIKeyQLHHSTAVVVQWFZ-UHFFFAOYSA-N
MW354.33 g/mol
LogP1.44
Rot. Bonds4

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

methyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 58230911) has the molecular formula C16H19FN2O6 and a molecular weight of 354.33 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID58230911
Molecular FormulaC16H19FN2O6
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Namemethyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C(=O)Nc1cnc(OC2CCC(C(=O)OC)CC2)cc1F
InChIInChI=1S/C16H19FN2O6/c1-23-15(21)9-3-5-10(6-4-9)25-13-7-11(17)12(8-18-13)19-14(20)16(22)24-2/h7-10H,3-6H2,1-2H3,(H,19,20)
InChIKeyQLHHSTAVVVQWFZ-UHFFFAOYSA-N
XLogP1.44
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 58230911) is methyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)C(=O)Nc1cnc(OC2CCC(C(=O)OC)CC2)cc1F.
What is the InChIKey of methyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is QLHHSTAVVVQWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O6/c1-23-15(21)9-3-5-10(6-4-9)25-13-7-11(17)12(8-18-13)19-14(20)16(22)24-2/h7-10H,3-6H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
methyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 354.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58230911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).