methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate

C12H20N2O2S — CID 113294189

IUPACmethyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate
SMILESCOC(=O)CCNC1=NCC2(CCCC2)CS1
InChIInChI=1S/C12H20N2O2S/c1-16-10(15)4-7-13-11-14-8-12(9-17-11)5-2-3-6-12/h2-9H2,1H3,(H,13,14)
InChIKeyKBFNFDGMQUUWPL-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.80
Rot. Bonds3

About methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate

methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate (PubChem CID 113294189) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate
PubChem CID113294189
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Namemethyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate
SMILESCOC(=O)CCNC1=NCC2(CCCC2)CS1
InChIInChI=1S/C12H20N2O2S/c1-16-10(15)4-7-13-11-14-8-12(9-17-11)5-2-3-6-12/h2-9H2,1H3,(H,13,14)
InChIKeyKBFNFDGMQUUWPL-UHFFFAOYSA-N
XLogP1.80
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate?
The IUPAC name of methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate (CID 113294189) is methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate.
What is the SMILES notation for methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate?
The canonical SMILES for methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate is COC(=O)CCNC1=NCC2(CCCC2)CS1.
What is the InChIKey of methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate?
The InChIKey is KBFNFDGMQUUWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-16-10(15)4-7-13-11-14-8-12(9-17-11)5-2-3-6-12/h2-9H2,1H3,(H,13,14).
What are the key properties of methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate?
methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate has a molecular weight of 256.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)propanoate is sourced from PubChem (CID 113294189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).