[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate

C11H22FNO3S — CID 90155906

IUPAC[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate
SMILESCC(C)(C)N1CC[C@H](COS(C)(=O)=O)[C@H](F)C1
InChIInChI=1S/C11H22FNO3S/c1-11(2,3)13-6-5-9(10(12)7-13)8-16-17(4,14)15/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyORTDAJJGOFPEBC-NXEZZACHSA-N
MW267.37 g/mol
LogP1.42
Rot. Bonds3

About [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate

[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate (PubChem CID 90155906) has the molecular formula C11H22FNO3S and a molecular weight of 267.37 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate
PubChem CID90155906
Molecular FormulaC11H22FNO3S
Molecular Weight267.37 g/mol
Exact Mass267.13
IUPAC Name[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate
SMILESCC(C)(C)N1CC[C@H](COS(C)(=O)=O)[C@H](F)C1
InChIInChI=1S/C11H22FNO3S/c1-11(2,3)13-6-5-9(10(12)7-13)8-16-17(4,14)15/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyORTDAJJGOFPEBC-NXEZZACHSA-N
XLogP1.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.42
H-Bond Donors ≤ 50
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 [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate?
The IUPAC name of [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate (CID 90155906) is [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate is CC(C)(C)N1CC[C@H](COS(C)(=O)=O)[C@H](F)C1.
What is the InChIKey of [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate?
The InChIKey is ORTDAJJGOFPEBC-NXEZZACHSA-N. The full InChI is InChI=1S/C11H22FNO3S/c1-11(2,3)13-6-5-9(10(12)7-13)8-16-17(4,14)15/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate?
[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate has a molecular weight of 267.37 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 90155906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).