methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate

C15H18F3N3O4 — CID 56679380

IUPACmethyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N\O)c2cccnc2OCC(F)(F)F)CC1
InChIInChI=1S/C15H18F3N3O4/c1-24-14(22)10-4-7-21(8-5-10)12(20-23)11-3-2-6-19-13(11)25-9-15(16,17)18/h2-3,6,10,23H,4-5,7-9H2,1H3/b20-12-
InChIKeyYCTBDQBOHWXSDS-NDENLUEZSA-N
MW361.32 g/mol
LogP2.04
Rot. Bonds4

About methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate

methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate (PubChem CID 56679380) has the molecular formula C15H18F3N3O4 and a molecular weight of 361.32 g/mol. Its IUPAC name is methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate
PubChem CID56679380
Molecular FormulaC15H18F3N3O4
Molecular Weight361.32 g/mol
Exact Mass361.12
IUPAC Namemethyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N\O)c2cccnc2OCC(F)(F)F)CC1
InChIInChI=1S/C15H18F3N3O4/c1-24-14(22)10-4-7-21(8-5-10)12(20-23)11-3-2-6-19-13(11)25-9-15(16,17)18/h2-3,6,10,23H,4-5,7-9H2,1H3/b20-12-
InChIKeyYCTBDQBOHWXSDS-NDENLUEZSA-N
XLogP2.04
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.04
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)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate (CID 56679380) is methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate is COC(=O)C1CCN(/C(=N\O)c2cccnc2OCC(F)(F)F)CC1.
What is the InChIKey of methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate?
The InChIKey is YCTBDQBOHWXSDS-NDENLUEZSA-N. The full InChI is InChI=1S/C15H18F3N3O4/c1-24-14(22)10-4-7-21(8-5-10)12(20-23)11-3-2-6-19-13(11)25-9-15(16,17)18/h2-3,6,10,23H,4-5,7-9H2,1H3/b20-12-.
What are the key properties of methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate?
methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate has a molecular weight of 361.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 56679380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).