methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate

C13H13NO4 — CID 96582705

IUPACmethyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOC(=O)C[C@@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-8(7-11(15)18-2)14-12(16)9-5-3-4-6-10(9)13(14)17/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyGQZYOUIAVAAILT-MRVPVSSYSA-N
MW247.25 g/mol
LogP1.23
Rot. Bonds3

About methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate

methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 96582705) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID96582705
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOC(=O)C[C@@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-8(7-11(15)18-2)14-12(16)9-5-3-4-6-10(9)13(14)17/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyGQZYOUIAVAAILT-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

3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium
CID 3581197
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate
CID 135031372
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823
[4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium
CID 23315134
methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate
CID 114337369
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 53216035
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
5-(1,3-dioxoisoindol-2-yl)hexanoic acid
CID 15847422
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
2-[(2R)-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 1121128

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate (CID 96582705) is methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate is COC(=O)C[C@@H](C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is GQZYOUIAVAAILT-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(7-11(15)18-2)14-12(16)9-5-3-4-6-10(9)13(14)17/h3-6,8H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate?
methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate 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 methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 96582705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).