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

C10H20FNO3S — CID 87325525

IUPAC[(3R,4S)-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+/m1/s1
InChIKeyZGGGTFNVZAXAAP-BDAKNGLRSA-N
MW253.34 g/mol
LogP1.17
Rot. Bonds2

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

[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate (PubChem CID 87325525) has the molecular formula C10H20FNO3S and a molecular weight of 253.34 g/mol. Its IUPAC name is [(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
PubChem CID87325525
Molecular FormulaC10H20FNO3S
Molecular Weight253.34 g/mol
Exact Mass253.11
IUPAC Name[(3R,4S)-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+/m1/s1
InChIKeyZGGGTFNVZAXAAP-BDAKNGLRSA-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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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate?
The IUPAC name of [(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate (CID 87325525) is [(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate.
What is the SMILES notation for [(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate?
The canonical SMILES for [(3R,4S)-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 [(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate?
The InChIKey is ZGGGTFNVZAXAAP-BDAKNGLRSA-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+/m1/s1.
What are the key properties of [(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate?
[(3R,4S)-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 [(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate is sourced from PubChem (CID 87325525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).