(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate

C13H13NO4 — CID 164850701

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-8(2)13(17)18-7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6,8H,7H2,1-2H3
InChIKeyRJLQUNMAIMNIFO-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.44
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate

(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate (PubChem CID 164850701) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
PubChem CID164850701
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-8(2)13(17)18-7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6,8H,7H2,1-2H3
InChIKeyRJLQUNMAIMNIFO-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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

4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate
CID 138566980
(1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate
CID 54296614
(1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 2400973
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate
CID 2929077
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
(1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate
CID 16596143
(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4541590
(1,3-dioxoisoindol-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 7524606
(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
CID 7373205
(1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate
CID 3380450
(1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate
CID 4215357
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 42972090

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate (CID 164850701) is (1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate is CC(C)C(=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate?
The InChIKey is RJLQUNMAIMNIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(2)13(17)18-7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6,8H,7H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate?
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate has a molecular weight of 247.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate is sourced from PubChem (CID 164850701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).