7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine

C11H21NO3S — CID 64863329

IUPAC7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCCS(C)(=O)=O)C2CCOC21
InChIInChI=1S/C11H21NO3S/c1-11(2)9(8-4-6-15-10(8)11)12-5-7-16(3,13)14/h8-10,12H,4-7H2,1-3H3
InChIKeyAXYKHFXUEGYCRE-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.43
Rot. Bonds4

About 7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64863329) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64863329
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCCS(C)(=O)=O)C2CCOC21
InChIInChI=1S/C11H21NO3S/c1-11(2)9(8-4-6-15-10(8)11)12-5-7-16(3,13)14/h8-10,12H,4-7H2,1-3H3
InChIKeyAXYKHFXUEGYCRE-UHFFFAOYSA-N
XLogP0.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64863329) is 7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(NCCS(C)(=O)=O)C2CCOC21.
What is the InChIKey of 7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is AXYKHFXUEGYCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-11(2)9(8-4-6-15-10(8)11)12-5-7-16(3,13)14/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 247.36 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-(2-methylsulfonylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64863329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).