(3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C11H15N3O3 — CID 129354111

IUPAC(3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CN(C(=O)[C@@H]3CCNC3)C[C@H]12
InChIInChI=1S/C11H15N3O3/c15-9-7-4-14(5-8(7)10(16)13-9)11(17)6-1-2-12-3-6/h6-8,12H,1-5H2,(H,13,15,16)/t6-,7-,8+/m1/s1
InChIKeyJDNKQPIQABBLHW-PRJMDXOYSA-N
MW237.26 g/mol
LogP-1.67
Rot. Bonds1

About (3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 129354111) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID129354111
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name(3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CN(C(=O)[C@@H]3CCNC3)C[C@H]12
InChIInChI=1S/C11H15N3O3/c15-9-7-4-14(5-8(7)10(16)13-9)11(17)6-1-2-12-3-6/h6-8,12H,1-5H2,(H,13,15,16)/t6-,7-,8+/m1/s1
InChIKeyJDNKQPIQABBLHW-PRJMDXOYSA-N
XLogP-1.67
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
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 (3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 129354111) is (3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is O=C1NC(=O)[C@@H]2CN(C(=O)[C@@H]3CCNC3)C[C@H]12.
What is the InChIKey of (3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is JDNKQPIQABBLHW-PRJMDXOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c15-9-7-4-14(5-8(7)10(16)13-9)11(17)6-1-2-12-3-6/h6-8,12H,1-5H2,(H,13,15,16)/t6-,7-,8+/m1/s1.
What are the key properties of (3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 237.26 g/mol, XLogP of -1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 129354111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).