2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid

C12H23NO5S — CID 22632557

IUPAC2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(COS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C12H23NO5S/c1-12(2,3)10-7-9(8-18-19(4,16)17)5-6-13(10)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyFYTHLTZILVYLSS-UHFFFAOYSA-N
MW293.38 g/mol
LogP1.77
Rot. Bonds3

About 2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid

2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid (PubChem CID 22632557) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
PubChem CID22632557
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(COS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C12H23NO5S/c1-12(2,3)10-7-9(8-18-19(4,16)17)5-6-13(10)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyFYTHLTZILVYLSS-UHFFFAOYSA-N
XLogP1.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.77
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-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid (CID 22632557) is 2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid is CC(C)(C)C1CC(COS(C)(=O)=O)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The InChIKey is FYTHLTZILVYLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-12(2,3)10-7-9(8-18-19(4,16)17)5-6-13(10)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid?
2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid has a molecular weight of 293.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 22632557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).