2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one

C15H19NO3 — CID 14514303

IUPAC2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
SMILESCC(c1ccccc1)N1CC2OC(C)(C)OC2C1=O
InChIInChI=1S/C15H19NO3/c1-10(11-7-5-4-6-8-11)16-9-12-13(14(16)17)19-15(2,3)18-12/h4-8,10,12-13H,9H2,1-3H3
InChIKeyXSRMCSXMNJBMSB-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.11
Rot. Bonds2

About 2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one

2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one (PubChem CID 14514303) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
PubChem CID14514303
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
SMILESCC(c1ccccc1)N1CC2OC(C)(C)OC2C1=O
InChIInChI=1S/C15H19NO3/c1-10(11-7-5-4-6-8-11)16-9-12-13(14(16)17)19-15(2,3)18-12/h4-8,10,12-13H,9H2,1-3H3
InChIKeyXSRMCSXMNJBMSB-UHFFFAOYSA-N
XLogP2.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,4R,6aR)-5-benzyl-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrol-6-one
CID 168331635
(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrol-6-one
CID 168331637
[(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
1-Benzyl-3,3-dimethoxy-2-pyrrolidinone
CID 393285
(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
(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde
CID 11230751
(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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one?
The IUPAC name of 2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one (CID 14514303) is 2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one.
What is the SMILES notation for 2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one?
The canonical SMILES for 2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one is CC(c1ccccc1)N1CC2OC(C)(C)OC2C1=O.
What is the InChIKey of 2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one?
The InChIKey is XSRMCSXMNJBMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10(11-7-5-4-6-8-11)16-9-12-13(14(16)17)19-15(2,3)18-12/h4-8,10,12-13H,9H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one?
2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one has a molecular weight of 261.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one is sourced from PubChem (CID 14514303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).