2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C12H18N2O4S — CID 79944638

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCN2C(=O)CN1CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S/c15-11-7-13(6-9-3-5-19(17,18)8-9)12(16)10-2-1-4-14(10)11/h9-10H,1-8H2
InChIKeyZWGVEGHYUUYQEO-UHFFFAOYSA-N
MW286.35 g/mol
LogP-0.75
Rot. Bonds2

About 2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79944638) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID79944638
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCN2C(=O)CN1CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S/c15-11-7-13(6-9-3-5-19(17,18)8-9)12(16)10-2-1-4-14(10)11/h9-10H,1-8H2
InChIKeyZWGVEGHYUUYQEO-UHFFFAOYSA-N
XLogP-0.75
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

3-Methylsulfonyl-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 322178
S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate
CID 10684306
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56542380
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56578962
2-[(4aR*,7aS*)-4-(cyclopentylacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide
CID 70705629
2-[(4aR*,7aS*)-4-(cyclopentylcarbonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide
CID 70717794
2-[(4aR*,7aS*)-4-(cyclopentylacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethyl-2-oxoethanamine
CID 70726289
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-(1-pyrrolidinylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70732444
1-{2-[(4aS*,7aR*)-4-(N,N-dimethylglycyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethyl}pyrrolidin-2-one
CID 70735281
2-[(4aR*,7aS*)-6,6-dioxido-4-[2-(2-oxopyrrolidin-1-yl)ethyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide
CID 70742347
2-(1,1-dioxothian-4-yl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79922641
2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79923196

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 79944638) is 2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is O=C1C2CCCN2C(=O)CN1CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is ZWGVEGHYUUYQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c15-11-7-13(6-9-3-5-19(17,18)8-9)12(16)10-2-1-4-14(10)11/h9-10H,1-8H2.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 286.35 g/mol, XLogP of -0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79944638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).