ethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate

C9H16FNO5S — CID 141301202

IUPACethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(F)CCC1OS(C)(=O)=O
InChIInChI=1S/C9H16FNO5S/c1-3-15-9(12)7-6-11(10)5-4-8(7)16-17(2,13)14/h7-8H,3-6H2,1-2H3
InChIKeyWSWPFZHUIDOXLJ-UHFFFAOYSA-N
MW269.29 g/mol
LogP0.10
Rot. Bonds4

About ethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate

ethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate (PubChem CID 141301202) has the molecular formula C9H16FNO5S and a molecular weight of 269.29 g/mol. Its IUPAC name is ethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate
PubChem CID141301202
Molecular FormulaC9H16FNO5S
Molecular Weight269.29 g/mol
Exact Mass269.07
IUPAC Nameethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(F)CCC1OS(C)(=O)=O
InChIInChI=1S/C9H16FNO5S/c1-3-15-9(12)7-6-11(10)5-4-8(7)16-17(2,13)14/h7-8H,3-6H2,1-2H3
InChIKeyWSWPFZHUIDOXLJ-UHFFFAOYSA-N
XLogP0.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate?
The IUPAC name of ethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate (CID 141301202) is ethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate is CCOC(=O)C1CN(F)CCC1OS(C)(=O)=O.
What is the InChIKey of ethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate?
The InChIKey is WSWPFZHUIDOXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO5S/c1-3-15-9(12)7-6-11(10)5-4-8(7)16-17(2,13)14/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate?
ethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate has a molecular weight of 269.29 g/mol, XLogP of 0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-fluoro-4-methylsulfonyloxypiperidine-3-carboxylate is sourced from PubChem (CID 141301202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).