(2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid

C11H16N2O4 — CID 129494398

IUPAC(2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid
SMILESCCN1C(=O)[C@@H]2CN([C@H](C)C(=O)O)C[C@H]2C1=O
InChIInChI=1S/C11H16N2O4/c1-3-13-9(14)7-4-12(6(2)11(16)17)5-8(7)10(13)15/h6-8H,3-5H2,1-2H3,(H,16,17)/t6-,7-,8-/m1/s1
InChIKeyBVZVTJVJVHTTJD-BWZBUEFSSA-N
MW240.26 g/mol
LogP-0.60
Rot. Bonds3

About (2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid

(2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid (PubChem CID 129494398) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid
PubChem CID129494398
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid
SMILESCCN1C(=O)[C@@H]2CN([C@H](C)C(=O)O)C[C@H]2C1=O
InChIInChI=1S/C11H16N2O4/c1-3-13-9(14)7-4-12(6(2)11(16)17)5-8(7)10(13)15/h6-8H,3-5H2,1-2H3,(H,16,17)/t6-,7-,8-/m1/s1
InChIKeyBVZVTJVJVHTTJD-BWZBUEFSSA-N
XLogP-0.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid (CID 129494398) is (2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid is CCN1C(=O)[C@@H]2CN([C@H](C)C(=O)O)C[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid?
The InChIKey is BVZVTJVJVHTTJD-BWZBUEFSSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-13-9(14)7-4-12(6(2)11(16)17)5-8(7)10(13)15/h6-8H,3-5H2,1-2H3,(H,16,17)/t6-,7-,8-/m1/s1.
What are the key properties of (2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid?
(2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 129494398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).