2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid

C8H15NO5S — CID 90190479

IUPAC2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCC1CCC(OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C8H15NO5S/c1-6-3-4-7(14-15(2,12)13)5-9(6)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyNBSHRSKKHGWDSU-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.49
Rot. Bonds2

About 2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid

2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid (PubChem CID 90190479) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid
PubChem CID90190479
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCC1CCC(OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C8H15NO5S/c1-6-3-4-7(14-15(2,12)13)5-9(6)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyNBSHRSKKHGWDSU-UHFFFAOYSA-N
XLogP0.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.49
H-Bond Donors ≤ 51
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 2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid?
The IUPAC name of 2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid (CID 90190479) is 2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid.
What is the SMILES notation for 2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid?
The canonical SMILES for 2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid is CC1CCC(OS(C)(=O)=O)CN1C(=O)O.
What is the InChIKey of 2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid?
The InChIKey is NBSHRSKKHGWDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-6-3-4-7(14-15(2,12)13)5-9(6)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid?
2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid has a molecular weight of 237.28 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid is sourced from PubChem (CID 90190479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).