7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C15H28N2O3S — CID 114947338

IUPAC7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCN(CC1(N)C2CCCOC2C1(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H28N2O3S/c1-14(2)13-12(5-4-7-20-13)15(14,16)10-17(3)11-6-8-21(18,19)9-11/h11-13H,4-10,16H2,1-3H3
InChIKeyGWVBKJXSFKBAHA-UHFFFAOYSA-N
MW316.47 g/mol
LogP0.64
Rot. Bonds3

About 7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 114947338) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is 7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID114947338
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCN(CC1(N)C2CCCOC2C1(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H28N2O3S/c1-14(2)13-12(5-4-7-20-13)15(14,16)10-17(3)11-6-8-21(18,19)9-11/h11-13H,4-10,16H2,1-3H3
InChIKeyGWVBKJXSFKBAHA-UHFFFAOYSA-N
XLogP0.64
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 114947338) is 7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is CN(CC1(N)C2CCCOC2C1(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is GWVBKJXSFKBAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-14(2)13-12(5-4-7-20-13)15(14,16)10-17(3)11-6-8-21(18,19)9-11/h11-13H,4-10,16H2,1-3H3.
What are the key properties of 7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 316.47 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 114947338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).