2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate

C22H23N3O3 — CID 58726844

IUPAC2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESCN(CCOC(=O)C1CC(=O)N(c2ccccc2)C1)C1=NCc2ccccc21
InChIInChI=1S/C22H23N3O3/c1-24(21-19-10-6-5-7-16(19)14-23-21)11-12-28-22(27)17-13-20(26)25(15-17)18-8-3-2-4-9-18/h2-10,17H,11-15H2,1H3
InChIKeyQERFAPLZPGXSKT-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.47
Rot. Bonds5

About 2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate

2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate (PubChem CID 58726844) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
PubChem CID58726844
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESCN(CCOC(=O)C1CC(=O)N(c2ccccc2)C1)C1=NCc2ccccc21
InChIInChI=1S/C22H23N3O3/c1-24(21-19-10-6-5-7-16(19)14-23-21)11-12-28-22(27)17-13-20(26)25(15-17)18-8-3-2-4-9-18/h2-10,17H,11-15H2,1H3
InChIKeyQERFAPLZPGXSKT-UHFFFAOYSA-N
XLogP2.47
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 58727058
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 21213724
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 4114678
3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 58727010
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
(3S)-N,N-dimethyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350614
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5136461
(2-chlorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615215
(3S)-N,N-diethyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350542
(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056725
(4-fluorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615469
(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29389160

Frequently Asked Questions

What is the IUPAC name of 2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of 2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate (CID 58726844) is 2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for 2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for 2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate is CN(CCOC(=O)C1CC(=O)N(c2ccccc2)C1)C1=NCc2ccccc21.
What is the InChIKey of 2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is QERFAPLZPGXSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-24(21-19-10-6-5-7-16(19)14-23-21)11-12-28-22(27)17-13-20(26)25(15-17)18-8-3-2-4-9-18/h2-10,17H,11-15H2,1H3.
What are the key properties of 2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 58726844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).