[(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate

C8H17NO3S — CID 59556510

IUPAC[(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate
SMILESCN1CCCC[C@H]1COS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-9-6-4-3-5-8(9)7-12-13(2,10)11/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyIAGLZXHEFWZLGU-QMMMGPOBSA-N
MW207.29 g/mol
LogP0.45
Rot. Bonds3

About [(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate

[(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate (PubChem CID 59556510) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is [(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate
PubChem CID59556510
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name[(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate
SMILESCN1CCCC[C@H]1COS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-9-6-4-3-5-8(9)7-12-13(2,10)11/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyIAGLZXHEFWZLGU-QMMMGPOBSA-N
XLogP0.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.45
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 [(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate (CID 59556510) is [(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate is CN1CCCC[C@H]1COS(C)(=O)=O.
What is the InChIKey of [(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate?
The InChIKey is IAGLZXHEFWZLGU-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-9-6-4-3-5-8(9)7-12-13(2,10)11/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of [(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate?
[(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate has a molecular weight of 207.29 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpiperidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 59556510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).