ethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate

C11H17NO3S — CID 122245203

IUPACethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate
SMILESCCOC(=O)CCC(=O)N1CC2CC1CS2
InChIInChI=1S/C11H17NO3S/c1-2-15-11(14)4-3-10(13)12-6-9-5-8(12)7-16-9/h8-9H,2-7H2,1H3
InChIKeyVFXVBUMLKHSYAL-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.05
Rot. Bonds4

About ethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate

ethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate (PubChem CID 122245203) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is ethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate
PubChem CID122245203
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Nameethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate
SMILESCCOC(=O)CCC(=O)N1CC2CC1CS2
InChIInChI=1S/C11H17NO3S/c1-2-15-11(14)4-3-10(13)12-6-9-5-8(12)7-16-9/h8-9H,2-7H2,1H3
InChIKeyVFXVBUMLKHSYAL-UHFFFAOYSA-N
XLogP1.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate?
The IUPAC name of ethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate (CID 122245203) is ethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate is CCOC(=O)CCC(=O)N1CC2CC1CS2.
What is the InChIKey of ethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate?
The InChIKey is VFXVBUMLKHSYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-2-15-11(14)4-3-10(13)12-6-9-5-8(12)7-16-9/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate?
ethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate has a molecular weight of 243.33 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butanoate is sourced from PubChem (CID 122245203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).