butyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate

C11H20FNO5S — CID 175776413

IUPACbutyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@@H](F)C[C@@H](OS(C)(=O)=O)C1
InChIInChI=1S/C11H20FNO5S/c1-3-4-5-17-11(14)13-7-9(12)6-10(8-13)18-19(2,15)16/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyQJTYCWMOYFJDIT-VHSXEESVSA-N
MW297.35 g/mol
LogP1.31
Rot. Bonds5

About butyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate

butyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 175776413) has the molecular formula C11H20FNO5S and a molecular weight of 297.35 g/mol. Its IUPAC name is butyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID175776413
Molecular FormulaC11H20FNO5S
Molecular Weight297.35 g/mol
Exact Mass297.10
IUPAC Namebutyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@@H](F)C[C@@H](OS(C)(=O)=O)C1
InChIInChI=1S/C11H20FNO5S/c1-3-4-5-17-11(14)13-7-9(12)6-10(8-13)18-19(2,15)16/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyQJTYCWMOYFJDIT-VHSXEESVSA-N
XLogP1.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of butyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate (CID 175776413) is butyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for butyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for butyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate is CCCCOC(=O)N1C[C@@H](F)C[C@@H](OS(C)(=O)=O)C1.
What is the InChIKey of butyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is QJTYCWMOYFJDIT-VHSXEESVSA-N. The full InChI is InChI=1S/C11H20FNO5S/c1-3-4-5-17-11(14)13-7-9(12)6-10(8-13)18-19(2,15)16/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of butyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate?
butyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S,5R)-3-fluoro-5-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 175776413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).