7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine

C12H23NO3S — CID 64865285

IUPAC7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(CS(C)(=O)=O)NC1C2CCOC2C1(C)C
InChIInChI=1S/C12H23NO3S/c1-8(7-17(4,14)15)13-10-9-5-6-16-11(9)12(10,2)3/h8-11,13H,5-7H2,1-4H3
InChIKeyJQQXRCWNWZFTEM-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.82
Rot. Bonds4

About 7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64865285) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64865285
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(CS(C)(=O)=O)NC1C2CCOC2C1(C)C
InChIInChI=1S/C12H23NO3S/c1-8(7-17(4,14)15)13-10-9-5-6-16-11(9)12(10,2)3/h8-11,13H,5-7H2,1-4H3
InChIKeyJQQXRCWNWZFTEM-UHFFFAOYSA-N
XLogP0.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64865285) is 7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine is CC(CS(C)(=O)=O)NC1C2CCOC2C1(C)C.
What is the InChIKey of 7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is JQQXRCWNWZFTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-8(7-17(4,14)15)13-10-9-5-6-16-11(9)12(10,2)3/h8-11,13H,5-7H2,1-4H3.
What are the key properties of 7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 261.39 g/mol, XLogP of 0.82, 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-(1-methylsulfonylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64865285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).