7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

C16H23NO3S — CID 64862757

IUPAC7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCc2ccc(S(C)(=O)=O)cc2)C2CCOC21
InChIInChI=1S/C16H23NO3S/c1-16(2)14(13-8-9-20-15(13)16)17-10-11-4-6-12(7-5-11)21(3,18)19/h4-7,13-15,17H,8-10H2,1-3H3
InChIKeyMIWFWRHINUEZNB-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.99
Rot. Bonds4

About 7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64862757) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64862757
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCc2ccc(S(C)(=O)=O)cc2)C2CCOC21
InChIInChI=1S/C16H23NO3S/c1-16(2)14(13-8-9-20-15(13)16)17-10-11-4-6-12(7-5-11)21(3,18)19/h4-7,13-15,17H,8-10H2,1-3H3
InChIKeyMIWFWRHINUEZNB-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.99
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-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64862757) is 7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(NCc2ccc(S(C)(=O)=O)cc2)C2CCOC21.
What is the InChIKey of 7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is MIWFWRHINUEZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2)14(13-8-9-20-15(13)16)17-10-11-4-6-12(7-5-11)21(3,18)19/h4-7,13-15,17H,8-10H2,1-3H3.
What are the key properties of 7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 309.43 g/mol, XLogP of 1.99, 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-[(4-methylsulfonylphenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64862757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).