2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate

C20H21NO3 — CID 166448081

IUPAC2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@]1(C)c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H21NO3/c1-15(22)24-13-12-20(2)18-11-7-6-10-17(18)19(23)21(20)14-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3/t20-/m1/s1
InChIKeyDTDOGPQZEHLJDD-HXUWFJFHSA-N
MW323.39 g/mol
LogP3.51
Rot. Bonds5

About 2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate

2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate (PubChem CID 166448081) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate
PubChem CID166448081
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@]1(C)c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H21NO3/c1-15(22)24-13-12-20(2)18-11-7-6-10-17(18)19(23)21(20)14-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3/t20-/m1/s1
InChIKeyDTDOGPQZEHLJDD-HXUWFJFHSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylethyl acetate
CID 7654
methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate
CID 135037930
2-[(1S)-1-methyl-2,3-dihydroinden-1-yl]ethyl acetate
CID 146167069
3-hydroxy-3-methyl-2-(pyridin-3-ylmethyl)isoindol-1-one
CID 572155
2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one
CID 46895860
2'-benzylspiro[1,3-oxazolidine-5,3'-isoindole]-1',2,4-trione
CID 46210542
acetic acid;2-phenylethyl acetate
CID 174791962
sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride
CID 173150767
2-(1-hydroxyinden-1-yl)ethyl acetate
CID 175294687
methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate
CID 139460074
2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
CID 158595892
[(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate
CID 12030469

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate?
The IUPAC name of 2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate (CID 166448081) is 2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate?
The canonical SMILES for 2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate is CC(=O)OCC[C@]1(C)c2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate?
The InChIKey is DTDOGPQZEHLJDD-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21NO3/c1-15(22)24-13-12-20(2)18-11-7-6-10-17(18)19(23)21(20)14-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate?
2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate has a molecular weight of 323.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate is sourced from PubChem (CID 166448081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).