2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid

C12H20N2O3S — CID 104569543

IUPAC2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C12H20N2O3S/c15-11(8-18-9-12(16)17)14-6-5-13-4-2-1-3-10(13)7-14/h10H,1-9H2,(H,16,17)
InChIKeyPNKATRHNMZRJGF-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.50
Rot. Bonds4

About 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid

2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569543) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid
PubChem CID104569543
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C12H20N2O3S/c15-11(8-18-9-12(16)17)14-6-5-13-4-2-1-3-10(13)7-14/h10H,1-9H2,(H,16,17)
InChIKeyPNKATRHNMZRJGF-UHFFFAOYSA-N
XLogP0.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 113427775
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-oxopentanoic acid
CID 54875608
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone
CID 79925171
3-oxo-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoic acid
CID 63175257
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 78942270
2-(1-aminocyclobutyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone
CID 79854172
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 62935434
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoacetaldehyde
CID 116999426
2-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]acetic acid
CID 61327314
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(2-aminocyclohexyl)ethanone
CID 79937510
2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-2-yl]acetic acid
CID 79930590
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid
CID 63150889

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid (CID 104569543) is 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCN2CCCCC2C1.
What is the InChIKey of 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PNKATRHNMZRJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c15-11(8-18-9-12(16)17)14-6-5-13-4-2-1-3-10(13)7-14/h10H,1-9H2,(H,16,17).
What are the key properties of 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 272.37 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).