[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C20H21FN2O5 — CID 7350581

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESO=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5/c21-14-7-5-13(6-8-14)11-22-17(24)12-28-18(25)9-10-23-19(26)15-3-1-2-4-16(15)20(23)27/h1-2,5-8,15-16H,3-4,9-12H2,(H,22,24)/t15-,16+
InChIKeyHSCLXDLXXFTSHY-IYBDPMFKSA-N
MW388.40 g/mol
LogP1.33
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7350581) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7350581
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESO=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5/c21-14-7-5-13(6-8-14)11-22-17(24)12-28-18(25)9-10-23-19(26)15-3-1-2-4-16(15)20(23)27/h1-2,5-8,15-16H,3-4,9-12H2,(H,22,24)/t15-,16+
InChIKeyHSCLXDLXXFTSHY-IYBDPMFKSA-N
XLogP1.33
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7350581) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is O=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is HSCLXDLXXFTSHY-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H21FN2O5/c21-14-7-5-13(6-8-14)11-22-17(24)12-28-18(25)9-10-23-19(26)15-3-1-2-4-16(15)20(23)27/h1-2,5-8,15-16H,3-4,9-12H2,(H,22,24)/t15-,16+.
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 388.40 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7350581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).