ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate

C14H24N2O2S — CID 115361694

IUPACethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate
SMILESCCOC(=O)CCCNC1=NCC2(CCCC2)CS1
InChIInChI=1S/C14H24N2O2S/c1-2-18-12(17)6-5-9-15-13-16-10-14(11-19-13)7-3-4-8-14/h2-11H2,1H3,(H,15,16)
InChIKeyMEUAFBRZUFIGIT-UHFFFAOYSA-N
MW284.42 g/mol
LogP2.58
Rot. Bonds5

About ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate

ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate (PubChem CID 115361694) has the molecular formula C14H24N2O2S and a molecular weight of 284.42 g/mol. Its IUPAC name is ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate
PubChem CID115361694
Molecular FormulaC14H24N2O2S
Molecular Weight284.42 g/mol
Exact Mass284.16
IUPAC Nameethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate
SMILESCCOC(=O)CCCNC1=NCC2(CCCC2)CS1
InChIInChI=1S/C14H24N2O2S/c1-2-18-12(17)6-5-9-15-13-16-10-14(11-19-13)7-3-4-8-14/h2-11H2,1H3,(H,15,16)
InChIKeyMEUAFBRZUFIGIT-UHFFFAOYSA-N
XLogP2.58
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate?
The IUPAC name of ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate (CID 115361694) is ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate?
The canonical SMILES for ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate is CCOC(=O)CCCNC1=NCC2(CCCC2)CS1.
What is the InChIKey of ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate?
The InChIKey is MEUAFBRZUFIGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-2-18-12(17)6-5-9-15-13-16-10-14(11-19-13)7-3-4-8-14/h2-11H2,1H3,(H,15,16).
What are the key properties of ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate?
ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate has a molecular weight of 284.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate is sourced from PubChem (CID 115361694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).