2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid

C9H17NO5S — CID 139535535

IUPAC2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCC1CC(OS(C)(=O)=O)CC(C)N1C(=O)O
InChIInChI=1S/C9H17NO5S/c1-6-4-8(15-16(3,13)14)5-7(2)10(6)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)
InChIKeySUQFTPZWFYFHIT-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.88
Rot. Bonds2

About 2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid

2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid (PubChem CID 139535535) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid
PubChem CID139535535
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCC1CC(OS(C)(=O)=O)CC(C)N1C(=O)O
InChIInChI=1S/C9H17NO5S/c1-6-4-8(15-16(3,13)14)5-7(2)10(6)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)
InChIKeySUQFTPZWFYFHIT-UHFFFAOYSA-N
XLogP0.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.88
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 2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The IUPAC name of 2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid (CID 139535535) is 2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid is CC1CC(OS(C)(=O)=O)CC(C)N1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The InChIKey is SUQFTPZWFYFHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-6-4-8(15-16(3,13)14)5-7(2)10(6)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid?
2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid has a molecular weight of 251.30 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid is sourced from PubChem (CID 139535535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).