[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate

C13H13NO4 — CID 14714940

IUPAC[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-8(18-9(2)15)7-14-12(16)10-5-3-4-6-11(10)13(14)17/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyPUHPHKCGNJLCTJ-MRVPVSSYSA-N
MW247.25 g/mol
LogP1.23
Rot. Bonds3

About [(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate

[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate (PubChem CID 14714940) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is [(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
PubChem CID14714940
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-8(18-9(2)15)7-14-12(16)10-5-3-4-6-11(10)13(14)17/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyPUHPHKCGNJLCTJ-MRVPVSSYSA-N
XLogP1.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.23
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

methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 102589815
[1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 101070696
[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate
CID 102589813
2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 139039322
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate
CID 5278734
3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
CID 71583338
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)propoxy]propoxy]propyl]isoindole-1,3-dione
CID 21472969
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate?
The IUPAC name of [(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate (CID 14714940) is [(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate?
The canonical SMILES for [(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate is CC(=O)O[C@H](C)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate?
The InChIKey is PUHPHKCGNJLCTJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(18-9(2)15)7-14-12(16)10-5-3-4-6-11(10)13(14)17/h3-6,8H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of [(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate?
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate has a molecular weight of 247.25 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate is sourced from PubChem (CID 14714940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).