2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C20H19N3O3 — CID 120749314

IUPAC2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESN[C@@H]1CN(C(=O)CN2C(=O)c3ccccc3C2=O)C[C@H]1c1ccccc1
InChIInChI=1S/C20H19N3O3/c21-17-11-22(10-16(17)13-6-2-1-3-7-13)18(24)12-23-19(25)14-8-4-5-9-15(14)20(23)26/h1-9,16-17H,10-12,21H2/t16-,17+/m0/s1
InChIKeyNYEMKPLBAZGDSO-DLBZAZTESA-N
MW349.39 g/mol
LogP1.24
Rot. Bonds3

About 2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 120749314) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID120749314
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESN[C@@H]1CN(C(=O)CN2C(=O)c3ccccc3C2=O)C[C@H]1c1ccccc1
InChIInChI=1S/C20H19N3O3/c21-17-11-22(10-16(17)13-6-2-1-3-7-13)18(24)12-23-19(25)14-8-4-5-9-15(14)20(23)26/h1-9,16-17H,10-12,21H2/t16-,17+/m0/s1
InChIKeyNYEMKPLBAZGDSO-DLBZAZTESA-N
XLogP1.24
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 120746725
1-[2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72897714
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone
CID 120749932
2-[2-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 784159
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride
CID 120746396
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 120746137
3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 120748655
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
2-[2-[(2S,3S)-2,3-diphenylaziridin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 101049937

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 120749314) is 2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is N[C@@H]1CN(C(=O)CN2C(=O)c3ccccc3C2=O)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is NYEMKPLBAZGDSO-DLBZAZTESA-N. The full InChI is InChI=1S/C20H19N3O3/c21-17-11-22(10-16(17)13-6-2-1-3-7-13)18(24)12-23-19(25)14-8-4-5-9-15(14)20(23)26/h1-9,16-17H,10-12,21H2/t16-,17+/m0/s1.
What are the key properties of 2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 349.39 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 120749314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).