ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate

C12H17NO3S — CID 3358847

IUPACethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
SMILESCCOC(=O)C1CC2(SC)C(=O)C=CC1N2C
InChIInChI=1S/C12H17NO3S/c1-4-16-11(15)8-7-12(17-3)10(14)6-5-9(8)13(12)2/h5-6,8-9H,4,7H2,1-3H3
InChIKeyZKZPGIWQPJVPDZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.07
Rot. Bonds3

About ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate

ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate (PubChem CID 3358847) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
PubChem CID3358847
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Nameethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
SMILESCCOC(=O)C1CC2(SC)C(=O)C=CC1N2C
InChIInChI=1S/C12H17NO3S/c1-4-16-11(15)8-7-12(17-3)10(14)6-5-9(8)13(12)2/h5-6,8-9H,4,7H2,1-3H3
InChIKeyZKZPGIWQPJVPDZ-UHFFFAOYSA-N
XLogP1.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate 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 ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The IUPAC name of ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate (CID 3358847) is ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate.
What is the SMILES notation for ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The canonical SMILES for ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate is CCOC(=O)C1CC2(SC)C(=O)C=CC1N2C.
What is the InChIKey of ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The InChIKey is ZKZPGIWQPJVPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-4-16-11(15)8-7-12(17-3)10(14)6-5-9(8)13(12)2/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-1-methylsulfanyl-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate is sourced from PubChem (CID 3358847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).