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

C13H23NO3S — CID 64862751

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCC2CCS(=O)(=O)C2)C2CCOC21
InChIInChI=1S/C13H23NO3S/c1-13(2)11(10-3-5-17-12(10)13)14-7-9-4-6-18(15,16)8-9/h9-12,14H,3-8H2,1-2H3
InChIKeyAGPDNCXIABUOOH-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.82
Rot. Bonds3

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

N-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64862751) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64862751
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCC2CCS(=O)(=O)C2)C2CCOC21
InChIInChI=1S/C13H23NO3S/c1-13(2)11(10-3-5-17-12(10)13)14-7-9-4-6-18(15,16)8-9/h9-12,14H,3-8H2,1-2H3
InChIKeyAGPDNCXIABUOOH-UHFFFAOYSA-N
XLogP0.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64862751) is N-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(NCC2CCS(=O)(=O)C2)C2CCOC21.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is AGPDNCXIABUOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-13(2)11(10-3-5-17-12(10)13)14-7-9-4-6-18(15,16)8-9/h9-12,14H,3-8H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 273.40 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64862751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).