6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide

C11H19NO4S — CID 89277229

IUPAC6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide
SMILESCC(NC(=O)C1CCC2(C)OC2C1)S(C)(=O)=O
InChIInChI=1S/C11H19NO4S/c1-7(17(3,14)15)12-10(13)8-4-5-11(2)9(6-8)16-11/h7-9H,4-6H2,1-3H3,(H,12,13)
InChIKeyMFWMSJTVWGTOSK-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.45
Rot. Bonds3

About 6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide

6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide (PubChem CID 89277229) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide
PubChem CID89277229
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide
SMILESCC(NC(=O)C1CCC2(C)OC2C1)S(C)(=O)=O
InChIInChI=1S/C11H19NO4S/c1-7(17(3,14)15)12-10(13)8-4-5-11(2)9(6-8)16-11/h7-9H,4-6H2,1-3H3,(H,12,13)
InChIKeyMFWMSJTVWGTOSK-UHFFFAOYSA-N
XLogP0.45
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide?
The IUPAC name of 6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide (CID 89277229) is 6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide.
What is the SMILES notation for 6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide?
The canonical SMILES for 6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide is CC(NC(=O)C1CCC2(C)OC2C1)S(C)(=O)=O.
What is the InChIKey of 6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide?
The InChIKey is MFWMSJTVWGTOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-7(17(3,14)15)12-10(13)8-4-5-11(2)9(6-8)16-11/h7-9H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide?
6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide has a molecular weight of 261.34 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(1-methylsulfonylethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxamide is sourced from PubChem (CID 89277229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).