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

C14H24N2O2S — CID 103967746

IUPACethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
SMILESCCOC(=O)C(C)NC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C14H24N2O2S/c1-3-18-12(17)11(2)16-13-15-9-14(10-19-13)7-5-4-6-8-14/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyWLPHPEXXEZWZLN-UHFFFAOYSA-N
MW284.42 g/mol
LogP2.58
Rot. Bonds3

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

ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate (PubChem CID 103967746) has the molecular formula C14H24N2O2S and a molecular weight of 284.42 g/mol. Its IUPAC name is ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
PubChem CID103967746
Molecular FormulaC14H24N2O2S
Molecular Weight284.42 g/mol
Exact Mass284.16
IUPAC Nameethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
SMILESCCOC(=O)C(C)NC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C14H24N2O2S/c1-3-18-12(17)11(2)16-13-15-9-14(10-19-13)7-5-4-6-8-14/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyWLPHPEXXEZWZLN-UHFFFAOYSA-N
XLogP2.58
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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

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Related Compounds

N-(1-methoxypropan-2-yl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967571
Methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
CID 103967712
Methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate
CID 103967791
Methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate
CID 103967792
Ethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
CID 103967828
Ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate
CID 103967930
N-(2-methoxyethyl)-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanamide
CID 104400739
Ethyl 2-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]acetate
CID 106250230
Methyl 2-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate
CID 106250374
Ethyl 2-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
CID 106285034
ethyl 2-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]propanoate
CID 106351515
ethyl 2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylamino)propanoate
CID 106363009

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate?
The IUPAC name of ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate (CID 103967746) is ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate.
What is the SMILES notation for ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate?
The canonical SMILES for ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate is CCOC(=O)C(C)NC1=NCC2(CCCCC2)CS1.
What is the InChIKey of ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate?
The InChIKey is WLPHPEXXEZWZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-3-18-12(17)11(2)16-13-15-9-14(10-19-13)7-5-4-6-8-14/h11H,3-10H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate?
ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate has a molecular weight of 284.42 g/mol, XLogP of 2.58, 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)propanoate is sourced from PubChem (CID 103967746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).