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

C12H23NO3S — CID 113352100

IUPACN-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCS(=O)(=O)CCNC1C2CCOC2C1(C)C
InChIInChI=1S/C12H23NO3S/c1-4-17(14,15)8-6-13-10-9-5-7-16-11(9)12(10,2)3/h9-11,13H,4-8H2,1-3H3
InChIKeyPZSOPJAYAWGSKY-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.82
Rot. Bonds5

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

N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 113352100) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID113352100
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC NameN-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCS(=O)(=O)CCNC1C2CCOC2C1(C)C
InChIInChI=1S/C12H23NO3S/c1-4-17(14,15)8-6-13-10-9-5-7-16-11(9)12(10,2)3/h9-11,13H,4-8H2,1-3H3
InChIKeyPZSOPJAYAWGSKY-UHFFFAOYSA-N
XLogP0.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-dimethyl-N-propyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 54594844
N-(cyclobutylmethyl)-2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]ethanesulfonamide
CID 129445813
2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-N,N-diethylethanesulfonamide
CID 75472026
2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-N-methylethanesulfonamide
CID 102676232
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N',N'-dimethylethane-1,2-diamine
CID 64871843
7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 79558104
7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863345
7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 113326974
7,7-dimethyl-N-(4-methylsulfanylbutyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 115905849
2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-propylacetamide
CID 64865245
(1S,5R,6R)-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 95241136
2-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]ethoxy]acetamide
CID 114162010

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 113352100) is N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CCS(=O)(=O)CCNC1C2CCOC2C1(C)C.
What is the InChIKey of N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is PZSOPJAYAWGSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-4-17(14,15)8-6-13-10-9-5-7-16-11(9)12(10,2)3/h9-11,13H,4-8H2,1-3H3.
What are the key properties of N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 261.39 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 113352100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).