[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C21H25FN2O5 — CID 8847542

IUPAC[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)NCCc1ccccc1F)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C21H25FN2O5/c1-13(24-19(26)15-7-3-4-8-16(15)20(24)27)21(28)29-12-18(25)23-11-10-14-6-2-5-9-17(14)22/h2,5-6,9,13,15-16H,3-4,7-8,10-12H2,1H3,(H,23,25)/t13-,15-,16-/m0/s1
InChIKeyJJHSYVLMPUZULM-BPUTZDHNSA-N
MW404.44 g/mol
LogP1.59
Rot. Bonds7

About [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 8847542) has the molecular formula C21H25FN2O5 and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID8847542
Molecular FormulaC21H25FN2O5
Molecular Weight404.44 g/mol
Exact Mass404.17
IUPAC Name[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)NCCc1ccccc1F)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C21H25FN2O5/c1-13(24-19(26)15-7-3-4-8-16(15)20(24)27)21(28)29-12-18(25)23-11-10-14-6-2-5-9-17(14)22/h2,5-6,9,13,15-16H,3-4,7-8,10-12H2,1H3,(H,23,25)/t13-,15-,16-/m0/s1
InChIKeyJJHSYVLMPUZULM-BPUTZDHNSA-N
XLogP1.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847577
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8570087
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55927954
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55323948
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572671
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55323952
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572649
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847461
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324128
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572564
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572657
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572726

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 8847542) is [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is C[C@@H](C(=O)OCC(=O)NCCc1ccccc1F)N1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is JJHSYVLMPUZULM-BPUTZDHNSA-N. The full InChI is InChI=1S/C21H25FN2O5/c1-13(24-19(26)15-7-3-4-8-16(15)20(24)27)21(28)29-12-18(25)23-11-10-14-6-2-5-9-17(14)22/h2,5-6,9,13,15-16H,3-4,7-8,10-12H2,1H3,(H,23,25)/t13-,15-,16-/m0/s1.
What are the key properties of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 404.44 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8847542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).