7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide

C14H26N2O3S — CID 114946670

IUPAC7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
SMILESCC(CNC(=O)C1(N)C2CCCOC2C1(C)C)S(C)=O
InChIInChI=1S/C14H26N2O3S/c1-9(20(4)18)8-16-12(17)14(15)10-6-5-7-19-11(10)13(14,2)3/h9-11H,5-8,15H2,1-4H3,(H,16,17)
InChIKeyHFQOKLHWABPILX-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.40
Rot. Bonds4

About 7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide

7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 114946670) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound Name7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
PubChem CID114946670
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
SMILESCC(CNC(=O)C1(N)C2CCCOC2C1(C)C)S(C)=O
InChIInChI=1S/C14H26N2O3S/c1-9(20(4)18)8-16-12(17)14(15)10-6-5-7-19-11(10)13(14,2)3/h9-11H,5-8,15H2,1-4H3,(H,16,17)
InChIKeyHFQOKLHWABPILX-UHFFFAOYSA-N
XLogP0.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-amino-N-(3-hydroxy-2-methylpropyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946216
7-amino-N-(2-cyclopropylpropyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946645
7-amino-N-(2,2-difluoroethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946451
7-amino-8,8-dimethyl-N-(2,3,3-trimethylbutyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946542
7-amino-N-(2-ethyl-4-hydroxybutyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946388
N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945398
7-amino-8,8-dimethyl-N-[2-(methylamino)-2-oxoethyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945312
7-amino-N-(2-cyclopentylethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945528
7-amino-N-(2-ethylsulfonylethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 102611573
7-amino-N-[(1S)-1-cyclopentylethyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 104985278
7-amino-N-but-3-yn-2-yl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946989
7-amino-N-cyclopentyl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945025

Frequently Asked Questions

What is the IUPAC name of 7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of 7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide (CID 114946670) is 7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for 7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for 7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide is CC(CNC(=O)C1(N)C2CCCOC2C1(C)C)S(C)=O.
What is the InChIKey of 7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is HFQOKLHWABPILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-9(20(4)18)8-16-12(17)14(15)10-6-5-7-19-11(10)13(14,2)3/h9-11H,5-8,15H2,1-4H3,(H,16,17).
What are the key properties of 7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide?
7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8,8-dimethyl-N-(2-methylsulfinylpropyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 114946670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).