(3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C12H20N2O2 — CID 124822482

IUPAC(3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCN1C[C@H]2CN(C(=O)C(C)C)C[C@H]2C1=O
InChIInChI=1S/C12H20N2O2/c1-4-13-5-9-6-14(11(15)8(2)3)7-10(9)12(13)16/h8-10H,4-7H2,1-3H3/t9-,10+/m0/s1
InChIKeySJDDGKMRGYAUNX-VHSXEESVSA-N
MW224.30 g/mol
LogP0.58
Rot. Bonds2

About (3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124822482) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124822482
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCN1C[C@H]2CN(C(=O)C(C)C)C[C@H]2C1=O
InChIInChI=1S/C12H20N2O2/c1-4-13-5-9-6-14(11(15)8(2)3)7-10(9)12(13)16/h8-10H,4-7H2,1-3H3/t9-,10+/m0/s1
InChIKeySJDDGKMRGYAUNX-VHSXEESVSA-N
XLogP0.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 58912894
1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one
CID 59704533
1-(3-fluoroazetidin-1-yl)-2-methylpropan-1-one
CID 89177757
(3aR,6aS)-2-[(1R,2S)-2-methylcyclopropanecarbonyl]-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401743
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CID 129499770
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CID 64593407
1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 4069425
2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 134071367
5-[2-(dimethylamino)ethyl]-2-(1-fluorocyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131687047
1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one
CID 97403222
(3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401738

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124822482) is (3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is CCN1C[C@H]2CN(C(=O)C(C)C)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is SJDDGKMRGYAUNX-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-13-5-9-6-14(11(15)8(2)3)7-10(9)12(13)16/h8-10H,4-7H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of (3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 224.30 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-ethyl-2-(2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124822482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).