(3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione

C14H15NO4 — CID 12056364

IUPAC(3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione
SMILESCC1(C)O[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2O1
InChIInChI=1S/C14H15NO4/c1-14(2)18-10-11(19-14)13(17)15(12(10)16)8-9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/t10-,11+
InChIKeyCLXZKHONVTVHLK-PHIMTYICSA-N
MW261.28 g/mol
LogP1.08
Rot. Bonds2

About (3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione

(3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione (PubChem CID 12056364) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione
PubChem CID12056364
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione
SMILESCC1(C)O[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2O1
InChIInChI=1S/C14H15NO4/c1-14(2)18-10-11(19-14)13(17)15(12(10)16)8-9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/t10-,11+
InChIKeyCLXZKHONVTVHLK-PHIMTYICSA-N
XLogP1.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.08
H-Bond Donors ≤ 50
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 (3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione (CID 12056364) is (3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione is CC1(C)O[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione?
The InChIKey is CLXZKHONVTVHLK-PHIMTYICSA-N. The full InChI is InChI=1S/C14H15NO4/c1-14(2)18-10-11(19-14)13(17)15(12(10)16)8-9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/t10-,11+.
What are the key properties of (3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione?
(3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione has a molecular weight of 261.28 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione is sourced from PubChem (CID 12056364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).