methyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate

C20H22FN3O4 — CID 56676072

IUPACmethyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2cccc(F)c2)CC1
InChIInChI=1S/C20H22FN3O4/c1-13-6-7-17(19(22-13)28-16-5-3-4-15(21)12-16)18(23-26)24-10-8-14(9-11-24)20(25)27-2/h3-7,12,14,26H,8-11H2,1-2H3/b23-18-
InChIKeyINUIIAYMXIBIGL-NKFKGCMQSA-N
MW387.41 g/mol
LogP3.34
Rot. Bonds4

About methyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate

methyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate (PubChem CID 56676072) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate
PubChem CID56676072
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Namemethyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2cccc(F)c2)CC1
InChIInChI=1S/C20H22FN3O4/c1-13-6-7-17(19(22-13)28-16-5-3-4-15(21)12-16)18(23-26)24-10-8-14(9-11-24)20(25)27-2/h3-7,12,14,26H,8-11H2,1-2H3/b23-18-
InChIKeyINUIIAYMXIBIGL-NKFKGCMQSA-N
XLogP3.34
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate (CID 56676072) is methyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate is COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2cccc(F)c2)CC1.
What is the InChIKey of methyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate?
The InChIKey is INUIIAYMXIBIGL-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-13-6-7-17(19(22-13)28-16-5-3-4-15(21)12-16)18(23-26)24-10-8-14(9-11-24)20(25)27-2/h3-7,12,14,26H,8-11H2,1-2H3/b23-18-.
What are the key properties of methyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate?
methyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate has a molecular weight of 387.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(Z)-C-[2-(3-fluorophenoxy)-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 56676072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).