2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid

C11H21NO5S — CID 87077989

IUPAC2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(OS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)9-7-8(17-18(4,15)16)5-6-12(9)10(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyWMVRGAVBGKDMKN-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.52
Rot. Bonds2

About 2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid

2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid (PubChem CID 87077989) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid
PubChem CID87077989
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(OS(C)(=O)=O)CCN1C(=O)O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)9-7-8(17-18(4,15)16)5-6-12(9)10(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyWMVRGAVBGKDMKN-UHFFFAOYSA-N
XLogP1.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.52
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-methylsulfonyloxypiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid (CID 87077989) is 2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid is CC(C)(C)C1CC(OS(C)(=O)=O)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The InChIKey is WMVRGAVBGKDMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-11(2,3)9-7-8(17-18(4,15)16)5-6-12(9)10(13)14/h8-9H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid?
2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methylsulfonyloxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87077989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).