S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate

C11H16N2O3S — CID 135045721

IUPACS-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate
SMILESCCC(=O)SC[C@@H]1NC(=O)C2CCCN2C1=O
InChIInChI=1S/C11H16N2O3S/c1-2-9(14)17-6-7-11(16)13-5-3-4-8(13)10(15)12-7/h7-8H,2-6H2,1H3,(H,12,15)/t7-,8?/m0/s1
InChIKeyOQLKFNBKGQIIEE-JAMMHHFISA-N
MW256.33 g/mol
LogP0.15
Rot. Bonds3

About S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate

S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate (PubChem CID 135045721) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate.

Molecular Properties

Compound NameS-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate
PubChem CID135045721
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC NameS-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate
SMILESCCC(=O)SC[C@@H]1NC(=O)C2CCCN2C1=O
InChIInChI=1S/C11H16N2O3S/c1-2-9(14)17-6-7-11(16)13-5-3-4-8(13)10(15)12-7/h7-8H,2-6H2,1H3,(H,12,15)/t7-,8?/m0/s1
InChIKeyOQLKFNBKGQIIEE-JAMMHHFISA-N
XLogP0.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-octahydropyrrolo(1,2-a)piperazine-1,4-dione
CID 6428987
(2S)-aminobutyryl-L-proline 3-methylthiopropylamide
CID 11666411
(3R,8aR)-3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325718
Cyclo(-Met-Pro)
CID 6502027
Cyclo(-D-Ala-L-Pro)
CID 11902953
Cyclo-Met-Pro-diketopiperazine
CID 6428989
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo(1,2-a)pyrazine-1,4-dione
CID 5325711
(3S,8As)-3-Methylhexahydropyrrolo(1,2-A)Pyrazine-1,4-Dione
CID 13879951
(8aS)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]thiazine-1,4-dione
CID 13599170
(4S)-3-[(2S)-2-[[(2S)-6-oxopiperidine-2-carbonyl]amino]pentanoyl]-1,3-thiazolidine-4-carboxamide
CID 13312552
(3S,6R,8aR)-5-oxo-6-(pyrrolidine-2-carbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 44315838
(3R,6S)-6-amino-5-oxohexahydro-2H-thiazolo[3,2-a]pyridine-3-carbonitrile
CID 45270821

Frequently Asked Questions

What is the IUPAC name of S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate?
The IUPAC name of S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate (CID 135045721) is S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate.
What is the SMILES notation for S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate?
The canonical SMILES for S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate is CCC(=O)SC[C@@H]1NC(=O)C2CCCN2C1=O.
What is the InChIKey of S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate?
The InChIKey is OQLKFNBKGQIIEE-JAMMHHFISA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-9(14)17-6-7-11(16)13-5-3-4-8(13)10(15)12-7/h7-8H,2-6H2,1H3,(H,12,15)/t7-,8?/m0/s1.
What are the key properties of S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate?
S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate has a molecular weight of 256.33 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate is sourced from PubChem (CID 135045721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).