ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate

C13H22N2O2S — CID 113359768

IUPACethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate
SMILESCCOC(=O)CNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C13H22N2O2S/c1-2-17-11(16)8-14-12-15-9-13(10-18-12)6-4-3-5-7-13/h2-10H2,1H3,(H,14,15)
InChIKeyMFTJYRSGGOUDLU-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.19
Rot. Bonds3

About ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate

ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate (PubChem CID 113359768) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate
PubChem CID113359768
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Nameethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate
SMILESCCOC(=O)CNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C13H22N2O2S/c1-2-17-11(16)8-14-12-15-9-13(10-18-12)6-4-3-5-7-13/h2-10H2,1H3,(H,14,15)
InChIKeyMFTJYRSGGOUDLU-UHFFFAOYSA-N
XLogP2.19
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate?
The IUPAC name of ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate (CID 113359768) is ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate.
What is the SMILES notation for ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate?
The canonical SMILES for ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate is CCOC(=O)CNC1=NCC2(CCCCC2)CS1.
What is the InChIKey of ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate?
The InChIKey is MFTJYRSGGOUDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-2-17-11(16)8-14-12-15-9-13(10-18-12)6-4-3-5-7-13/h2-10H2,1H3,(H,14,15).
What are the key properties of ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate?
ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate has a molecular weight of 270.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate is sourced from PubChem (CID 113359768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).