7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine

C13H23NO3S — CID 64865246

IUPAC7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(NC2C3CCOC3C2(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO3S/c1-12(2)10(9-4-6-17-11(9)12)14-13(3)5-7-18(15,16)8-13/h9-11,14H,4-8H2,1-3H3
InChIKeyVPBSZDUCULKHCD-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.97
Rot. Bonds2

About 7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64865246) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64865246
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(NC2C3CCOC3C2(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO3S/c1-12(2)10(9-4-6-17-11(9)12)14-13(3)5-7-18(15,16)8-13/h9-11,14H,4-8H2,1-3H3
InChIKeyVPBSZDUCULKHCD-UHFFFAOYSA-N
XLogP0.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine with MolForge

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Related Compounds

N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-2-amine
CID 55106931
N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine
CID 55111673
N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine
CID 62717712
N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]ethanamine
CID 62718341
N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 62718363
N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-2-amine
CID 62719748
N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 62720121
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 64850338
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine
CID 64850397
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-1,1-dioxothiolan-3-amine
CID 64851363
N-(3-ethoxy-2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine
CID 64852274
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 64852345

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64865246) is 7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(NC2C3CCOC3C2(C)C)CCS(=O)(=O)C1.
What is the InChIKey of 7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is VPBSZDUCULKHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-12(2)10(9-4-6-17-11(9)12)14-13(3)5-7-18(15,16)8-13/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 273.40 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64865246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).