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

C14H24N2O2S — CID 103967828

IUPACethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
SMILESCCOC(=O)CCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C14H24N2O2S/c1-2-18-12(17)6-9-15-13-16-10-14(11-19-13)7-4-3-5-8-14/h2-11H2,1H3,(H,15,16)
InChIKeyDZOAJVZMJNJFKQ-UHFFFAOYSA-N
MW284.42 g/mol
LogP2.58
Rot. Bonds4

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

ethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate (PubChem CID 103967828) has the molecular formula C14H24N2O2S and a molecular weight of 284.42 g/mol. Its IUPAC name is ethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
PubChem CID103967828
Molecular FormulaC14H24N2O2S
Molecular Weight284.42 g/mol
Exact Mass284.16
IUPAC Nameethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
SMILESCCOC(=O)CCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C14H24N2O2S/c1-2-18-12(17)6-9-15-13-16-10-14(11-19-13)7-4-3-5-8-14/h2-11H2,1H3,(H,15,16)
InChIKeyDZOAJVZMJNJFKQ-UHFFFAOYSA-N
XLogP2.58
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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-(3-methoxypropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967659
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
N-(3-methoxy-2-methylpropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967825
Ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate
CID 103967930
N-(3-propoxypropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103968020
N-[3-(2-methylpropoxy)propyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 105682535
N-[3-(2-methoxyethoxy)propyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 105682568
Methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate
CID 106250281
Methyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate
CID 107154043
Ethyl 3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate
CID 107154256
Methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate
CID 113294189

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate?
The IUPAC name of ethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate (CID 103967828) is ethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate.
What is the SMILES notation for ethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate?
The canonical SMILES for ethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate is CCOC(=O)CCNC1=NCC2(CCCCC2)CS1.
What is the InChIKey of ethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate?
The InChIKey is DZOAJVZMJNJFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-2-18-12(17)6-9-15-13-16-10-14(11-19-13)7-4-3-5-8-14/h2-11H2,1H3,(H,15,16).
What are the key properties of ethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate?
ethyl 3-(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, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate is sourced from PubChem (CID 103967828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).