(1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate

C14H19NO4S — CID 144697951

IUPAC(1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate
SMILESCC1CCC(OS(C)(=O)=O)CN1C(=O)c1ccccc1
InChIInChI=1S/C14H19NO4S/c1-11-8-9-13(19-20(2,17)18)10-15(11)14(16)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
InChIKeyXCNLYAJPQJLURF-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.66
Rot. Bonds3

About (1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate

(1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate (PubChem CID 144697951) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate
PubChem CID144697951
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate
SMILESCC1CCC(OS(C)(=O)=O)CN1C(=O)c1ccccc1
InChIInChI=1S/C14H19NO4S/c1-11-8-9-13(19-20(2,17)18)10-15(11)14(16)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
InChIKeyXCNLYAJPQJLURF-UHFFFAOYSA-N
XLogP1.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.66
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

2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid
CID 90190479
(1-benzoylpiperidin-4-yl) methanesulfonate
CID 15615416
(5-ethyl-2-methylpiperidin-1-yl)-phenylmethanone
CID 154089606
[(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate
CID 54099582
[(2S,4S,5R)-4-hydroxy-2,5-dimethylpiperidin-1-yl]-phenylmethanone
CID 7329928
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 11749045
2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 22393521
(3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide
CID 94636278
[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-phenylmethanone
CID 2532732
[(2R,5R)-2-methyl-5-pyridin-2-ylsulfanylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3S,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] methanesulfonate;1H-pyridine-2-thione
CID 157385488
[(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate
CID 86598344
[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl] methanesulfonate
CID 124600614

Frequently Asked Questions

What is the IUPAC name of (1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate?
The IUPAC name of (1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate (CID 144697951) is (1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate.
What is the SMILES notation for (1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate?
The canonical SMILES for (1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate is CC1CCC(OS(C)(=O)=O)CN1C(=O)c1ccccc1.
What is the InChIKey of (1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate?
The InChIKey is XCNLYAJPQJLURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11-8-9-13(19-20(2,17)18)10-15(11)14(16)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3.
What are the key properties of (1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate?
(1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate has a molecular weight of 297.38 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate is sourced from PubChem (CID 144697951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).