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

C14H25NO3S — CID 81039121

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCC2CCCS2(=O)=O)C2CCCOC21
InChIInChI=1S/C14H25NO3S/c1-14(2)12(11-6-3-7-18-13(11)14)15-9-10-5-4-8-19(10,16)17/h10-13,15H,3-9H2,1-2H3
InChIKeyVMFDNOMWFZVCNH-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.36
Rot. Bonds3

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

N-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 81039121) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID81039121
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCC2CCCS2(=O)=O)C2CCCOC21
InChIInChI=1S/C14H25NO3S/c1-14(2)12(11-6-3-7-18-13(11)14)15-9-10-5-4-8-19(10,16)17/h10-13,15H,3-9H2,1-2H3
InChIKeyVMFDNOMWFZVCNH-UHFFFAOYSA-N
XLogP1.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 81039121) is N-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C(NCC2CCCS2(=O)=O)C2CCCOC21.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is VMFDNOMWFZVCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-14(2)12(11-6-3-7-18-13(11)14)15-9-10-5-4-8-19(10,16)17/h10-13,15H,3-9H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 287.43 g/mol, XLogP of 1.36, 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-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 81039121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).