methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate

C20H19NO4 — CID 150495672

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate
SMILESCOC(=O)[C@](C)(Cc1ccc(C)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19NO4/c1-13-8-10-14(11-9-13)12-20(2,19(24)25-3)21-17(22)15-6-4-5-7-16(15)18(21)23/h4-11H,12H2,1-3H3/t20-/m0/s1
InChIKeyHWSTXOIFJGIIHC-FQEVSTJZSA-N
MW337.38 g/mol
LogP2.77
Rot. Bonds4

About methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate (PubChem CID 150495672) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate
PubChem CID150495672
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate
SMILESCOC(=O)[C@](C)(Cc1ccc(C)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19NO4/c1-13-8-10-14(11-9-13)12-20(2,19(24)25-3)21-17(22)15-6-4-5-7-16(15)18(21)23/h4-11H,12H2,1-3H3/t20-/m0/s1
InChIKeyHWSTXOIFJGIIHC-FQEVSTJZSA-N
XLogP2.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate (CID 150495672) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate is COC(=O)[C@](C)(Cc1ccc(C)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate?
The InChIKey is HWSTXOIFJGIIHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13-8-10-14(11-9-13)12-20(2,19(24)25-3)21-17(22)15-6-4-5-7-16(15)18(21)23/h4-11H,12H2,1-3H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate has a molecular weight of 337.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 150495672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).