[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C22H22N2O5 — CID 8731909

IUPAC[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-13-5-4-6-14(2)20(13)23-21(27)15(3)29-22(28)16-7-9-17(10-8-16)24-18(25)11-12-19(24)26/h4-10,15H,11-12H2,1-3H3,(H,23,27)/t15-/m1/s1
InChIKeyRQOIAWXUZYYXHN-OAHLLOKOSA-N
MW394.43 g/mol
LogP3.14
Rot. Bonds5

About [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 8731909) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID8731909
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-13-5-4-6-14(2)20(13)23-21(27)15(3)29-22(28)16-7-9-17(10-8-16)24-18(25)11-12-19(24)26/h4-10,15H,11-12H2,1-3H3,(H,23,27)/t15-/m1/s1
InChIKeyRQOIAWXUZYYXHN-OAHLLOKOSA-N
XLogP3.14
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732340
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418408
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731783
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51903908
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55373850
[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51903892
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204222
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731900
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8849577
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55365891
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204262

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 8731909) is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is Cc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is RQOIAWXUZYYXHN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13-5-4-6-14(2)20(13)23-21(27)15(3)29-22(28)16-7-9-17(10-8-16)24-18(25)11-12-19(24)26/h4-10,15H,11-12H2,1-3H3,(H,23,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 394.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8731909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).