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

C21H24FN3O4 — CID 56658904

IUPACmethyl 1-[(Z)-C-[2-[(3-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2OCc2cccc(F)c2)CC1
InChIInChI=1S/C21H24FN3O4/c1-14-6-7-18(20(23-14)29-13-15-4-3-5-17(22)12-15)19(24-27)25-10-8-16(9-11-25)21(26)28-2/h3-7,12,16,27H,8-11,13H2,1-2H3/b24-19-
InChIKeyMSFQNUUSIGOSKK-CLCOLTQESA-N
MW401.44 g/mol
LogP3.13
Rot. Bonds5

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

methyl 1-[(Z)-C-[2-[(3-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate (PubChem CID 56658904) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 1-[(Z)-C-[2-[(3-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-C-[2-[(3-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate
PubChem CID56658904
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Namemethyl 1-[(Z)-C-[2-[(3-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2OCc2cccc(F)c2)CC1
InChIInChI=1S/C21H24FN3O4/c1-14-6-7-18(20(23-14)29-13-15-4-3-5-17(22)12-15)19(24-27)25-10-8-16(9-11-25)21(26)28-2/h3-7,12,16,27H,8-11,13H2,1-2H3/b24-19-
InChIKeyMSFQNUUSIGOSKK-CLCOLTQESA-N
XLogP3.13
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.13
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-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(Z)-C-[2-[(3-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate (CID 56658904) is methyl 1-[(Z)-C-[2-[(3-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-C-[2-[(3-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(Z)-C-[2-[(3-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate is COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2OCc2cccc(F)c2)CC1.
What is the InChIKey of methyl 1-[(Z)-C-[2-[(3-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate?
The InChIKey is MSFQNUUSIGOSKK-CLCOLTQESA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-14-6-7-18(20(23-14)29-13-15-4-3-5-17(22)12-15)19(24-27)25-10-8-16(9-11-25)21(26)28-2/h3-7,12,16,27H,8-11,13H2,1-2H3/b24-19-.
What are the key properties of methyl 1-[(Z)-C-[2-[(3-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate?
methyl 1-[(Z)-C-[2-[(3-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 3.13, 5 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-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-N-hydroxycarbonimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 56658904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).