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

C10H20FNO3S — CID 87671176

IUPAC[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
SMILESCC(C)(C)N1CC[C@@H](OS(C)(=O)=O)[C@@H](F)C1
InChIInChI=1S/C10H20FNO3S/c1-10(2,3)12-6-5-9(8(11)7-12)15-16(4,13)14/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyZGGGTFNVZAXAAP-DTWKUNHWSA-N
MW253.34 g/mol
LogP1.17
Rot. Bonds2

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

[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate (PubChem CID 87671176) has the molecular formula C10H20FNO3S and a molecular weight of 253.34 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
PubChem CID87671176
Molecular FormulaC10H20FNO3S
Molecular Weight253.34 g/mol
Exact Mass253.11
IUPAC Name[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
SMILESCC(C)(C)N1CC[C@@H](OS(C)(=O)=O)[C@@H](F)C1
InChIInChI=1S/C10H20FNO3S/c1-10(2,3)12-6-5-9(8(11)7-12)15-16(4,13)14/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyZGGGTFNVZAXAAP-DTWKUNHWSA-N
XLogP1.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.17
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

Methanesulfonic Acid 3-piperidin-1-yl-propyl ester
CID 54537902
(1-Tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate
CID 87317220
[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
CID 87325525
3-(4,4-Difluoropiperidin-1-yl)propyl methanesulfonate
CID 90288851
3-(4-Fluoropiperidin-1-yl)propyl methanesulfonate
CID 90288942
Ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
CID 90699789
[1-(2,2,2-Trifluoroethyl)piperidin-4-yl] methanesulfonate
CID 118540616
3-(3,3-Difluoropiperidin-1-yl)propyl methanesulfonate
CID 122552748
Ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
CID 123630195
(1-Tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate
CID 146447668
[1-(2,2-Difluoroethyl)piperidin-4-yl] methanesulfonate
CID 157042372
1-Ethylpiperidin-4-yl trifluoromethanesulfonate
CID 99110164

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate?
The IUPAC name of [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate (CID 87671176) is [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate?
The canonical SMILES for [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate is CC(C)(C)N1CC[C@@H](OS(C)(=O)=O)[C@@H](F)C1.
What is the InChIKey of [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate?
The InChIKey is ZGGGTFNVZAXAAP-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H20FNO3S/c1-10(2,3)12-6-5-9(8(11)7-12)15-16(4,13)14/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate?
[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate has a molecular weight of 253.34 g/mol, XLogP of 1.17, 2 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] methanesulfonate is sourced from PubChem (CID 87671176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).