(3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C10H14N2O3 — CID 110876213

IUPAC(3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCCC(=O)N1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C10H14N2O3/c1-3-8(13)12-4-6-7(5-12)10(15)11(2)9(6)14/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeyNXLDMJNZDIFDEM-KNVOCYPGSA-N
MW210.23 g/mol
LogP-0.53
Rot. Bonds1

About (3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 110876213) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is (3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID110876213
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name(3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCCC(=O)N1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C10H14N2O3/c1-3-8(13)12-4-6-7(5-12)10(15)11(2)9(6)14/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeyNXLDMJNZDIFDEM-KNVOCYPGSA-N
XLogP-0.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 110876213) is (3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is CCC(=O)N1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is NXLDMJNZDIFDEM-KNVOCYPGSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-3-8(13)12-4-6-7(5-12)10(15)11(2)9(6)14/h6-7H,3-5H2,1-2H3/t6-,7+.
What are the key properties of (3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 210.23 g/mol, XLogP of -0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 110876213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).