5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione

C17H19NO4 — CID 14706774

IUPAC5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
SMILESO=C1C2OC3(CCCCC3)OC2C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H19NO4/c19-15-13-14(22-17(21-13)9-5-2-6-10-17)16(20)18(15)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2
InChIKeyASXRXXJTXFVDJF-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.00
Rot. Bonds2

About 5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione

5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione (PubChem CID 14706774) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione.

Molecular Properties

Compound Name5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
PubChem CID14706774
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
SMILESO=C1C2OC3(CCCCC3)OC2C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H19NO4/c19-15-13-14(22-17(21-13)9-5-2-6-10-17)16(20)18(15)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2
InChIKeyASXRXXJTXFVDJF-UHFFFAOYSA-N
XLogP2.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate
CID 10935626
(3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione
CID 12056364
(3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
CID 14706775
(3aS,6S,6aR)-5-benzyl-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
CID 14706777
(3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
CID 14355164
(3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
CID 14355166
(3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
CID 14355175
1-Benzyl-2,5-dioxopyrrolidine-3,4-diyl diacetate
CID 14976990
(3R,4R)-1-benzyl-3,4-dimethoxypyrrolidine-2,5-dione
CID 134892566
(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione
CID 139215241
(3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione
CID 139215242
(4R,5R)-4-N,5-N-dibenzyl-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxamide
CID 10619025

Frequently Asked Questions

What is the IUPAC name of 5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
The IUPAC name of 5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione (CID 14706774) is 5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione.
What is the SMILES notation for 5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
The canonical SMILES for 5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione is O=C1C2OC3(CCCCC3)OC2C(=O)N1Cc1ccccc1.
What is the InChIKey of 5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
The InChIKey is ASXRXXJTXFVDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-15-13-14(22-17(21-13)9-5-2-6-10-17)16(20)18(15)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2.
What are the key properties of 5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione has a molecular weight of 301.34 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione is sourced from PubChem (CID 14706774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).