[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C21H18N2O5 — CID 2489761

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)NC1CC1
InChIInChI=1S/C21H18N2O5/c24-18(22-15-7-8-15)12-28-21(27)14-6-9-16-17(10-14)20(26)23(19(16)25)11-13-4-2-1-3-5-13/h1-6,9-10,15H,7-8,11-12H2,(H,22,24)
InChIKeyXWJKJFBZSZZNJL-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.92
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2489761) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID2489761
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)NC1CC1
InChIInChI=1S/C21H18N2O5/c24-18(22-15-7-8-15)12-28-21(27)14-6-9-16-17(10-14)20(26)23(19(16)25)11-13-4-2-1-3-5-13/h1-6,9-10,15H,7-8,11-12H2,(H,22,24)
InChIKeyXWJKJFBZSZZNJL-UHFFFAOYSA-N
XLogP1.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.92
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

[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31132723
N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119475030
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
[2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198468
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 44637901
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4789818
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738702
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489583
cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120678402
2-benzyl-N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 34281206

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 2489761) is [2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is XWJKJFBZSZZNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-18(22-15-7-8-15)12-28-21(27)14-6-9-16-17(10-14)20(26)23(19(16)25)11-13-4-2-1-3-5-13/h1-6,9-10,15H,7-8,11-12H2,(H,22,24).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2489761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).