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

C15H26N2O2S — CID 103967930

IUPACethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate
SMILESCCOC(=O)CCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C15H26N2O2S/c1-2-19-13(18)7-6-10-16-14-17-11-15(12-20-14)8-4-3-5-9-15/h2-12H2,1H3,(H,16,17)
InChIKeyFORCGDPEOORIBC-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.97
Rot. Bonds5

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

ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate (PubChem CID 103967930) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate
PubChem CID103967930
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Nameethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate
SMILESCCOC(=O)CCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C15H26N2O2S/c1-2-19-13(18)7-6-10-16-14-17-11-15(12-20-14)8-4-3-5-9-15/h2-12H2,1H3,(H,16,17)
InChIKeyFORCGDPEOORIBC-UHFFFAOYSA-N
XLogP2.97
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.97
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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Related Compounds

Methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
CID 103967712
Ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
CID 103967746
Methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate
CID 103967791
N-(4-methoxybutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967799
Ethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
CID 103967828
Ethyl 4-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate
CID 106251005
Ethyl 4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]butanoate
CID 106285345
Ethyl 4-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate
CID 107154467
Ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate
CID 113359768
Ethyl 4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate
CID 113924104
Ethyl 4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)butanoate
CID 115361694
Ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate
CID 115361695

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate?
The IUPAC name of ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate (CID 103967930) is ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate?
The canonical SMILES for ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate is CCOC(=O)CCCNC1=NCC2(CCCCC2)CS1.
What is the InChIKey of ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate?
The InChIKey is FORCGDPEOORIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-2-19-13(18)7-6-10-16-14-17-11-15(12-20-14)8-4-3-5-9-15/h2-12H2,1H3,(H,16,17).
What are the key properties of ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate?
ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate has a molecular weight of 298.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate is sourced from PubChem (CID 103967930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).