[(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate

C9H19NO3S — CID 73011262

IUPAC[(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate
SMILESCCN1CCC[C@@H](COS(C)(=O)=O)C1
InChIInChI=1S/C9H19NO3S/c1-3-10-6-4-5-9(7-10)8-13-14(2,11)12/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyKCRBWFYQHSGFKB-SECBINFHSA-N
MW221.32 g/mol
LogP0.69
Rot. Bonds4

About [(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate

[(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate (PubChem CID 73011262) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is [(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate
PubChem CID73011262
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name[(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate
SMILESCCN1CCC[C@@H](COS(C)(=O)=O)C1
InChIInChI=1S/C9H19NO3S/c1-3-10-6-4-5-9(7-10)8-13-14(2,11)12/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyKCRBWFYQHSGFKB-SECBINFHSA-N
XLogP0.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.69
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-Methanesulfonylpiperidin-3-yl)methanol
CID 3330233
2-(1-Methylpiperidin-4-yl)ethyl trifluoromethanesulfonate
CID 58234391
(4,4-Difluoro-1-methylpiperidin-3-yl)methyl ethanesulfonate
CID 177777477
2-[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate
CID 71500531
1-Azabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate
CID 9794450
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl methanesulfonate
CID 11138621
(1-Prop-2-enylpiperidin-3-yl)methyl methanesulfonate
CID 14781226
[(3R)-1-prop-2-enylpiperidin-3-yl]methyl methanesulfonate
CID 14781227
(1-Acetylpiperidin-3-yl)methyl methanesulfonate
CID 15271468
Piperidin-3-ylmethyl methanesulfonate
CID 22928306
3-(Methoxymethyl)-1-methylsulfonylpiperidine
CID 52992872
(1-Pentylpiperidin-3-yl)methyl methanesulfonate
CID 53867908

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate (CID 73011262) is [(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate is CCN1CCC[C@@H](COS(C)(=O)=O)C1.
What is the InChIKey of [(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate?
The InChIKey is KCRBWFYQHSGFKB-SECBINFHSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-3-10-6-4-5-9(7-10)8-13-14(2,11)12/h9H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of [(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate?
[(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate has a molecular weight of 221.32 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 73011262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).