3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid

C9H12N2O4 — CID 129321994

IUPAC3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid
SMILESO=C(O)CCN1C[C@H]2C(=O)NC(=O)[C@@H]2C1
InChIInChI=1S/C9H12N2O4/c12-7(13)1-2-11-3-5-6(4-11)9(15)10-8(5)14/h5-6H,1-4H2,(H,12,13)(H,10,14,15)/t5-,6-/m1/s1
InChIKeyHAYIUUQKIZVIGM-PHDIDXHHSA-N
MW212.20 g/mol
LogP-1.33
Rot. Bonds3

About 3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid

3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid (PubChem CID 129321994) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid
PubChem CID129321994
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid
SMILESO=C(O)CCN1C[C@H]2C(=O)NC(=O)[C@@H]2C1
InChIInChI=1S/C9H12N2O4/c12-7(13)1-2-11-3-5-6(4-11)9(15)10-8(5)14/h5-6H,1-4H2,(H,12,13)(H,10,14,15)/t5-,6-/m1/s1
InChIKeyHAYIUUQKIZVIGM-PHDIDXHHSA-N
XLogP-1.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129495804
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CID 66085521
3-(3-aminoazetidin-1-yl)propanoic acid
CID 65249489
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3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid
CID 7258532
3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid
CID 138058739
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
3-[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]propanoic acid
CID 102549085
3-(3-ethyl-4-oxopiperidin-1-yl)propanoic acid
CID 114509620
3-[(3R)-3-methylpiperidin-1-yl]propanoic acid
CID 7258528
3-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]propanoic acid
CID 83831530

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid?
The IUPAC name of 3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid (CID 129321994) is 3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid is O=C(O)CCN1C[C@H]2C(=O)NC(=O)[C@@H]2C1.
What is the InChIKey of 3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid?
The InChIKey is HAYIUUQKIZVIGM-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H12N2O4/c12-7(13)1-2-11-3-5-6(4-11)9(15)10-8(5)14/h5-6H,1-4H2,(H,12,13)(H,10,14,15)/t5-,6-/m1/s1.
What are the key properties of 3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid?
3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid has a molecular weight of 212.20 g/mol, XLogP of -1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid is sourced from PubChem (CID 129321994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).