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

C11H22FNO3S — CID 90156003

IUPAC[(3S,4S)-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+/m0/s1
InChIKeyORTDAJJGOFPEBC-VHSXEESVSA-N
MW267.37 g/mol
LogP1.42
Rot. Bonds3

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

[(3S,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate (PubChem CID 90156003) has the molecular formula C11H22FNO3S and a molecular weight of 267.37 g/mol. Its IUPAC name is [(3S,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate
PubChem CID90156003
Molecular FormulaC11H22FNO3S
Molecular Weight267.37 g/mol
Exact Mass267.13
IUPAC Name[(3S,4S)-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+/m0/s1
InChIKeyORTDAJJGOFPEBC-VHSXEESVSA-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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Related Compounds

(1-Tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate
CID 87317220
[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate
CID 90155906
(1-But-3-ynyl-3,3-difluoropiperidin-4-yl)methyl methanesulfonate
CID 177950111
2-[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate
CID 71500531
1-(3-Fluoro-4-methylpiperidin-1-yl)propan-2-yl methanesulfonate
CID 157714134
4-(Methoxymethyl)-1-(methylsulfonyl)piperidine
CID 57580422
1-Methyl-4-piperidinemethanol 4-methanesulfonate
CID 57810156
(1-Ethanethioylpiperidin-4-yl)methyl methanesulfonate
CID 86641161
(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-Ethyl-4-methylpiperidin-3-yl) methanesulfonate
CID 90985497

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate?
The IUPAC name of [(3S,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate (CID 90156003) is [(3S,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [(3S,4S)-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,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate?
The InChIKey is ORTDAJJGOFPEBC-VHSXEESVSA-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+/m0/s1.
What are the key properties of [(3S,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate?
[(3S,4S)-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,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 90156003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).