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

C13H22N2O2S — CID 103967712

IUPACmethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
SMILESCOC(=O)CCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C13H22N2O2S/c1-17-11(16)5-8-14-12-15-9-13(10-18-12)6-3-2-4-7-13/h2-10H2,1H3,(H,14,15)
InChIKeyTYDQGHHZYIVTLB-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.19
Rot. Bonds3

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

methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate (PubChem CID 103967712) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
PubChem CID103967712
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Namemethyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
SMILESCOC(=O)CCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C13H22N2O2S/c1-17-11(16)5-8-14-12-15-9-13(10-18-12)6-3-2-4-7-13/h2-10H2,1H3,(H,14,15)
InChIKeyTYDQGHHZYIVTLB-UHFFFAOYSA-N
XLogP2.19
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.19
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
3-(2-Thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanamide
CID 103967687
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-methyl-3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanamide
CID 103967814
N-(3-methoxy-2-methylpropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967825
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-(3-propoxypropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103968020
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
2,2-Dimethyl-3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanamide
CID 106278951

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate?
The IUPAC name of methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate (CID 103967712) is methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate.
What is the SMILES notation for methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate?
The canonical SMILES for methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate is COC(=O)CCNC1=NCC2(CCCCC2)CS1.
What is the InChIKey of methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate?
The InChIKey is TYDQGHHZYIVTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-17-11(16)5-8-14-12-15-9-13(10-18-12)6-3-2-4-7-13/h2-10H2,1H3,(H,14,15).
What are the key properties of methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate?
methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate has a molecular weight of 270.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate is sourced from PubChem (CID 103967712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).