ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate

C23H22N2O5 — CID 45130760

IUPACethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCCN1C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22N2O5/c1-2-30-22(29)23(16-9-4-3-5-10-16)13-8-14-25(23)19(26)15-24-20(27)17-11-6-7-12-18(17)21(24)28/h3-7,9-12H,2,8,13-15H2,1H3
InChIKeyHNGVDCHYSXLGQE-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.36
Rot. Bonds5

About ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate

ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate (PubChem CID 45130760) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate
PubChem CID45130760
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Nameethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCCN1C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22N2O5/c1-2-30-22(29)23(16-9-4-3-5-10-16)13-8-14-25(23)19(26)15-24-20(27)17-11-6-7-12-18(17)21(24)28/h3-7,9-12H,2,8,13-15H2,1H3
InChIKeyHNGVDCHYSXLGQE-UHFFFAOYSA-N
XLogP2.36
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.36
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

ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate
CID 166463467
(2R)-1-acetyl-2-phenylpyrrolidine-2-carboxylic acid
CID 761131
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251406
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 682215
2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate
CID 27097065
tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate
CID 22847884
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate
CID 594911

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate (CID 45130760) is ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate is CCOC(=O)C1(c2ccccc2)CCCN1C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate?
The InChIKey is HNGVDCHYSXLGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-2-30-22(29)23(16-9-4-3-5-10-16)13-8-14-25(23)19(26)15-24-20(27)17-11-6-7-12-18(17)21(24)28/h3-7,9-12H,2,8,13-15H2,1H3.
What are the key properties of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate?
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 45130760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).