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

C19H14N2O4 — CID 2397430

IUPACcyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESN#CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14N2O4/c20-10-11-25-19(24)16(12-13-6-2-1-3-7-13)21-17(22)14-8-4-5-9-15(14)18(21)23/h1-9,16H,11-12H2/t16-/m0/s1
InChIKeyREWDDNAJJLCTMA-INIZCTEOSA-N
MW334.33 g/mol
LogP1.96
Rot. Bonds5

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

cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 2397430) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID2397430
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Namecyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESN#CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14N2O4/c20-10-11-25-19(24)16(12-13-6-2-1-3-7-13)21-17(22)14-8-4-5-9-15(14)18(21)23/h1-9,16H,11-12H2/t16-/m0/s1
InChIKeyREWDDNAJJLCTMA-INIZCTEOSA-N
XLogP1.96
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Phthalimidobutyrolactone
CID 2783926
N-Phthaloyl-DL-phenylalanine
CID 227754
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
Phthalimide, N-((morpholinocarbonyl)methyl)-
CID 95006
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoic acid
CID 138417
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 5309580
1H-Isoindole-1,3(2H)-dione, 2-(2-(acetyloxy)ethyl)-
CID 79597
Diethyl phthalimidomalonate
CID 79760
N-Phthaloyl-DL-glutamic anhydride
CID 92193
(R)-2-(1-oxoisoindolin-2-yl)-2-phenylacetic acid
CID 5308032
2,2'-(Oxybis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)
CID 247817

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 2397430) is cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is N#CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is REWDDNAJJLCTMA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H14N2O4/c20-10-11-25-19(24)16(12-13-6-2-1-3-7-13)21-17(22)14-8-4-5-9-15(14)18(21)23/h1-9,16H,11-12H2/t16-/m0/s1.
What are the key properties of cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 334.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 2397430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).