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

C12H20N2O2 — CID 110876217

IUPAC(3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCC(C)CCN1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C12H20N2O2/c1-8(2)4-5-14-6-9-10(7-14)12(16)13(3)11(9)15/h8-10H,4-7H2,1-3H3/t9-,10+
InChIKeyKFVQPXKMSVPIJG-AOOOYVTPSA-N
MW224.30 g/mol
LogP0.58
Rot. Bonds3

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

(3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 110876217) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID110876217
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCC(C)CCN1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C12H20N2O2/c1-8(2)4-5-14-6-9-10(7-14)12(16)13(3)11(9)15/h8-10H,4-7H2,1-3H3/t9-,10+
InChIKeyKFVQPXKMSVPIJG-AOOOYVTPSA-N
XLogP0.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 ≤ 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 (3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 110876217) is (3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is CC(C)CCN1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is KFVQPXKMSVPIJG-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8(2)4-5-14-6-9-10(7-14)12(16)13(3)11(9)15/h8-10H,4-7H2,1-3H3/t9-,10+.
What are the key properties of (3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 224.30 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-methyl-5-(3-methylbutyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 110876217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).