methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C13H16FNO4S — CID 737720

IUPACmethyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FNO4S/c1-19-13(16)10-6-8-15(9-7-10)20(17,18)12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyJTBNATIWROQSKI-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.40
Rot. Bonds3

About methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 737720) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID737720
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Namemethyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FNO4S/c1-19-13(16)10-6-8-15(9-7-10)20(17,18)12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyJTBNATIWROQSKI-UHFFFAOYSA-N
XLogP1.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 737720) is methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is JTBNATIWROQSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-19-13(16)10-6-8-15(9-7-10)20(17,18)12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 737720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).