(1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate

C11H22FNO3S — CID 87317220

IUPAC(1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate
SMILESCC(C)(C)N1CCC(F)(COS(C)(=O)=O)CC1
InChIInChI=1S/C11H22FNO3S/c1-10(2,3)13-7-5-11(12,6-8-13)9-16-17(4,14)15/h5-9H2,1-4H3
InChIKeyWISCCTSWLDWHJL-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.57
Rot. Bonds3

About (1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate

(1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate (PubChem CID 87317220) has the molecular formula C11H22FNO3S and a molecular weight of 267.37 g/mol. Its IUPAC name is (1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate
PubChem CID87317220
Molecular FormulaC11H22FNO3S
Molecular Weight267.37 g/mol
Exact Mass267.13
IUPAC Name(1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate
SMILESCC(C)(C)N1CCC(F)(COS(C)(=O)=O)CC1
InChIInChI=1S/C11H22FNO3S/c1-10(2,3)13-7-5-11(12,6-8-13)9-16-17(4,14)15/h5-9H2,1-4H3
InChIKeyWISCCTSWLDWHJL-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
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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Related Compounds

[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
CID 87325525
[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
CID 87671176
[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate
CID 90155906
[(3S,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate
CID 90156003
1-Methyl-4-piperidinemethanol 4-methanesulfonate
CID 57810156
(1-Ethylpiperidin-4-yl)methyl methanesulfonate
CID 87404804
2-(1-Tert-butylpiperidin-4-yl)ethyl methanesulfonate
CID 87536902
(1-Tert-butylpiperidin-4-yl)methyl methanesulfonate
CID 90017157
[1-(2-Methylpropyl)piperidin-4-yl]methyl methanesulfonate
CID 175320586
1-(1-Tert-butylpiperidin-4-yl)ethyl methanesulfonate
CID 175809490

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate?
The IUPAC name of (1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate (CID 87317220) is (1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate.
What is the SMILES notation for (1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate?
The canonical SMILES for (1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate is CC(C)(C)N1CCC(F)(COS(C)(=O)=O)CC1.
What is the InChIKey of (1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate?
The InChIKey is WISCCTSWLDWHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FNO3S/c1-10(2,3)13-7-5-11(12,6-8-13)9-16-17(4,14)15/h5-9H2,1-4H3.
What are the key properties of (1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate?
(1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate has a molecular weight of 267.37 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate is sourced from PubChem (CID 87317220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).