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

C20H21ClN2O5 — CID 7645365

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-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(Cl)cc1
InChIInChI=1S/C20H21ClN2O5/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-/m1/s1
InChIKeyFBCNDGBMOBJOEV-HZPDHXFCSA-N
MW404.85 g/mol
LogP1.84
Rot. Bonds7

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

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7645365) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7645365
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-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(Cl)cc1
InChIInChI=1S/C20H21ClN2O5/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-/m1/s1
InChIKeyFBCNDGBMOBJOEV-HZPDHXFCSA-N
XLogP1.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 51.84
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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Related Compounds

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350574
[2-oxo-2-(propylamino)ethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350855
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2500187
[2-(benzylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635456
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 46814950
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8577202
(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7741188
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350792
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932594
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351397
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645343
[2-(4-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645517

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7645365) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-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(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is FBCNDGBMOBJOEV-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H21ClN2O5/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-/m1/s1.
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 404.85 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7645365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).