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

C15H26N2O2S — CID 103967791

IUPACmethyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate
SMILESCOC(=O)C(NC1=NCC2(CCCCC2)CS1)C(C)C
InChIInChI=1S/C15H26N2O2S/c1-11(2)12(13(18)19-3)17-14-16-9-15(10-20-14)7-5-4-6-8-15/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeyABTBFOIOFQHDLW-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.83
Rot. Bonds3

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

methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate (PubChem CID 103967791) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate
PubChem CID103967791
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Namemethyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate
SMILESCOC(=O)C(NC1=NCC2(CCCCC2)CS1)C(C)C
InChIInChI=1S/C15H26N2O2S/c1-11(2)12(13(18)19-3)17-14-16-9-15(10-20-14)7-5-4-6-8-15/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeyABTBFOIOFQHDLW-UHFFFAOYSA-N
XLogP2.83
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate with MolForge

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Related Compounds

Methyl 3-methyl-2-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate
CID 61666815
methyl 2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-4-methylpentanoate
CID 61666817
methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate
CID 65035886
methyl 4-methyl-2-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate
CID 83186717
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 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate
CID 103967792
N-(1-methoxybutan-2-yl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967920
Ethyl 4-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate
CID 103967930
N-(1-methoxy-3-methylbutan-2-yl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967942
methyl 2-[(4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-4-methylpentanoate
CID 104107909
Methyl 2-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate
CID 106250374

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate (CID 103967791) is methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate is COC(=O)C(NC1=NCC2(CCCCC2)CS1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate?
The InChIKey is ABTBFOIOFQHDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-11(2)12(13(18)19-3)17-14-16-9-15(10-20-14)7-5-4-6-8-15/h11-12H,4-10H2,1-3H3,(H,16,17).
What are the key properties of methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate?
methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate has a molecular weight of 298.45 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate is sourced from PubChem (CID 103967791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).