[(3R)-1-acetylpiperidin-3-yl] methanesulfonate

C8H15NO4S — CID 171614993

IUPAC[(3R)-1-acetylpiperidin-3-yl] methanesulfonate
SMILESCC(=O)N1CCC[C@@H](OS(C)(=O)=O)C1
InChIInChI=1S/C8H15NO4S/c1-7(10)9-5-3-4-8(6-9)13-14(2,11)12/h8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyYGNOQPFJRSERNM-MRVPVSSYSA-N
MW221.28 g/mol
LogP-0.03
Rot. Bonds2

About [(3R)-1-acetylpiperidin-3-yl] methanesulfonate

[(3R)-1-acetylpiperidin-3-yl] methanesulfonate (PubChem CID 171614993) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is [(3R)-1-acetylpiperidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-1-acetylpiperidin-3-yl] methanesulfonate
PubChem CID171614993
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name[(3R)-1-acetylpiperidin-3-yl] methanesulfonate
SMILESCC(=O)N1CCC[C@@H](OS(C)(=O)=O)C1
InChIInChI=1S/C8H15NO4S/c1-7(10)9-5-3-4-8(6-9)13-14(2,11)12/h8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyYGNOQPFJRSERNM-MRVPVSSYSA-N
XLogP-0.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.03
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)-1-acetylpiperidin-3-yl] methanesulfonate?
The IUPAC name of [(3R)-1-acetylpiperidin-3-yl] methanesulfonate (CID 171614993) is [(3R)-1-acetylpiperidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-1-acetylpiperidin-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-1-acetylpiperidin-3-yl] methanesulfonate is CC(=O)N1CCC[C@@H](OS(C)(=O)=O)C1.
What is the InChIKey of [(3R)-1-acetylpiperidin-3-yl] methanesulfonate?
The InChIKey is YGNOQPFJRSERNM-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-7(10)9-5-3-4-8(6-9)13-14(2,11)12/h8H,3-6H2,1-2H3/t8-/m1/s1.
What are the key properties of [(3R)-1-acetylpiperidin-3-yl] methanesulfonate?
[(3R)-1-acetylpiperidin-3-yl] methanesulfonate has a molecular weight of 221.28 g/mol, XLogP of -0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-acetylpiperidin-3-yl] methanesulfonate is sourced from PubChem (CID 171614993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).