(3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione

C12H18N2O2 — CID 102393918

IUPAC(3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCN1C(=O)[C@H]2CN3CCC(C)(C)C3[C@H]2C1=O
InChIInChI=1S/C12H18N2O2/c1-12(2)4-5-14-6-7-8(9(12)14)11(16)13(3)10(7)15/h7-9H,4-6H2,1-3H3/t7-,8-,9?/m0/s1
InChIKeyUJKLOSUNDBUZKE-JVIMKECRSA-N
MW222.29 g/mol
LogP0.33
Rot. Bonds

About (3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione

(3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 102393918) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name(3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID102393918
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCN1C(=O)[C@H]2CN3CCC(C)(C)C3[C@H]2C1=O
InChIInChI=1S/C12H18N2O2/c1-12(2)4-5-14-6-7-8(9(12)14)11(16)13(3)10(7)15/h7-9H,4-6H2,1-3H3/t7-,8-,9?/m0/s1
InChIKeyUJKLOSUNDBUZKE-JVIMKECRSA-N
XLogP0.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,9aR,9bR)-9,9-dimethyl-2-phenyl-4,6,7,8,9a,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-1,3-dione
CID 15305445
(3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129497775
4-methylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 4534981
(3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124811048
5-methyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 14158887
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
(2R,6S,8S,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;(2S,6R,8R,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 160896047
(2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 101119628
(2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 11380676
2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione
CID 163714871
(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 148604993
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of (3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 102393918) is (3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for (3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for (3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione is CN1C(=O)[C@H]2CN3CCC(C)(C)C3[C@H]2C1=O.
What is the InChIKey of (3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is UJKLOSUNDBUZKE-JVIMKECRSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2)4-5-14-6-7-8(9(12)14)11(16)13(3)10(7)15/h7-9H,4-6H2,1-3H3/t7-,8-,9?/m0/s1.
What are the key properties of (3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione?
(3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 222.29 g/mol, XLogP of 0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-2,8,8-trimethyl-3a,4,6,7,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 102393918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).