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

C17H13NO4 — CID 10870150

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c1-22-17(21)14(11-7-3-2-4-8-11)18-15(19)12-9-5-6-10-13(12)16(18)20/h2-10,14H,1H3/t14-/m0/s1
InChIKeyHGVNXDWPGGUXDY-AWEZNQCLSA-N
MW295.29 g/mol
LogP2.20
Rot. Bonds3

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

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate (PubChem CID 10870150) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
PubChem CID10870150
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c1-22-17(21)14(11-7-3-2-4-8-11)18-15(19)12-9-5-6-10-13(12)16(18)20/h2-10,14H,1H3/t14-/m0/s1
InChIKeyHGVNXDWPGGUXDY-AWEZNQCLSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.20
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

N-phthaloyl-L-glutamic acid
CID 160453
N-Phthaloylglycine
CID 20825
2-Phthalimidopropionic acid
CID 86884
N-Phthaloyl-DL-phenylalanine
CID 227754
alpha-Phthalimidopropiophenone
CID 519663
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoic acid
CID 138417
N-Phthaloyl-DL-glutamic acid
CID 92225
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
2-Phthalimidobutyrolactone
CID 2783926
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
Pht-Ala-OH
CID 720644
(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 1486764

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate (CID 10870150) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate is COC(=O)[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate?
The InChIKey is HGVNXDWPGGUXDY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13NO4/c1-22-17(21)14(11-7-3-2-4-8-11)18-15(19)12-9-5-6-10-13(12)16(18)20/h2-10,14H,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate has a molecular weight of 295.29 g/mol, XLogP of 2.20, 3 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-phenylacetate is sourced from PubChem (CID 10870150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).