tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C21H21NO4 — CID 66720469

IUPACtert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21NO4/c1-21(2,3)26-20(25)17(13-14-9-5-4-6-10-14)22-18(23)15-11-7-8-12-16(15)19(22)24/h4-12,17H,13H2,1-3H3/t17-/m0/s1
InChIKeyOJYYZYLIIHIDKV-KRWDZBQOSA-N
MW351.40 g/mol
LogP3.24
Rot. Bonds4

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

tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 66720469) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID66720469
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Nametert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21NO4/c1-21(2,3)26-20(25)17(13-14-9-5-4-6-10-14)22-18(23)15-11-7-8-12-16(15)19(22)24/h4-12,17H,13H2,1-3H3/t17-/m0/s1
InChIKeyOJYYZYLIIHIDKV-KRWDZBQOSA-N
XLogP3.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.24
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 tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 66720469) is tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is OJYYZYLIIHIDKV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21NO4/c1-21(2,3)26-20(25)17(13-14-9-5-4-6-10-14)22-18(23)15-11-7-8-12-16(15)19(22)24/h4-12,17H,13H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 351.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 66720469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).