methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C18H15NO4 — CID 7000135

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO4/c1-23-18(22)15(11-12-7-3-2-4-8-12)19-16(20)13-9-5-6-10-14(13)17(19)21/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyMQIGGLHZWMOEMY-HNNXBMFYSA-N
MW309.32 g/mol
LogP2.07
Rot. Bonds4

About methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 7000135) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID7000135
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO4/c1-23-18(22)15(11-12-7-3-2-4-8-12)19-16(20)13-9-5-6-10-14(13)17(19)21/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyMQIGGLHZWMOEMY-HNNXBMFYSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 7000135) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is MQIGGLHZWMOEMY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-23-18(22)15(11-12-7-3-2-4-8-12)19-16(20)13-9-5-6-10-14(13)17(19)21/h2-10,15H,11H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 309.32 g/mol, XLogP of 2.07, 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)-3-phenylpropanoate is sourced from PubChem (CID 7000135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).