2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid

C11H20FNO5S — CID 87317403

IUPAC2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(F)C(OS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C11H20FNO5S/c1-11(2,3)9-8(12)7(18-19(4,16)17)5-6-13(9)10(14)15/h7-9H,5-6H2,1-4H3,(H,14,15)
InChIKeyVXCIOMYODFYROZ-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.47
Rot. Bonds2

About 2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid

2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid (PubChem CID 87317403) has the molecular formula C11H20FNO5S and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid
PubChem CID87317403
Molecular FormulaC11H20FNO5S
Molecular Weight297.35 g/mol
Exact Mass297.10
IUPAC Name2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(F)C(OS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C11H20FNO5S/c1-11(2,3)9-8(12)7(18-19(4,16)17)5-6-13(9)10(14)15/h7-9H,5-6H2,1-4H3,(H,14,15)
InChIKeyVXCIOMYODFYROZ-UHFFFAOYSA-N
XLogP1.47
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid (CID 87317403) is 2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid is CC(C)(C)C1C(F)C(OS(C)(=O)=O)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The InChIKey is VXCIOMYODFYROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO5S/c1-11(2,3)9-8(12)7(18-19(4,16)17)5-6-13(9)10(14)15/h7-9H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid?
2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87317403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).