prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate

C16H17NO4 — CID 102417431

IUPACprop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
SMILESC=CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)CCC1=O
InChIInChI=1S/C16H17NO4/c1-2-10-21-16(20)13(11-12-6-4-3-5-7-12)17-14(18)8-9-15(17)19/h2-7,13H,1,8-11H2/t13-/m0/s1
InChIKeyYPPWJMYWVAYXEG-ZDUSSCGKSA-N
MW287.32 g/mol
LogP1.48
Rot. Bonds6

About prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate

prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate (PubChem CID 102417431) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
PubChem CID102417431
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Nameprop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
SMILESC=CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)CCC1=O
InChIInChI=1S/C16H17NO4/c1-2-10-21-16(20)13(11-12-6-4-3-5-7-12)17-14(18)8-9-15(17)19/h2-7,13H,1,8-11H2/t13-/m0/s1
InChIKeyYPPWJMYWVAYXEG-ZDUSSCGKSA-N
XLogP1.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate
CID 22813489
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55318356
[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid
CID 10755288
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
ethyl 2-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 139636721
2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
CID 104570352
benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate
CID 175852678
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
prop-2-enyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate
CID 59197617
2-(3-oxo-1,2-oxazolidin-2-yl)-3-phenylpropanoic acid
CID 10105471

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate?
The IUPAC name of prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate (CID 102417431) is prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate?
The canonical SMILES for prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate is C=CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)CCC1=O.
What is the InChIKey of prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate?
The InChIKey is YPPWJMYWVAYXEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-10-21-16(20)13(11-12-6-4-3-5-7-12)17-14(18)8-9-15(17)19/h2-7,13H,1,8-11H2/t13-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate?
prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate has a molecular weight of 287.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 102417431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).