[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C24H25N3O6 — CID 46623785

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C24H25N3O6/c1-14(19(28)25-23(32)26-24(2,3)4)33-22(31)16-10-11-17-18(12-16)21(30)27(20(17)29)13-15-8-6-5-7-9-15/h5-12,14H,13H2,1-4H3,(H2,25,26,28,32)
InChIKeyFIAZQDRQQQBTKW-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.65
Rot. Bonds5

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 46623785) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID46623785
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C24H25N3O6/c1-14(19(28)25-23(32)26-24(2,3)4)33-22(31)16-10-11-17-18(12-16)21(30)27(20(17)29)13-15-8-6-5-7-9-15/h5-12,14H,13H2,1-4H3,(H2,25,26,28,32)
InChIKeyFIAZQDRQQQBTKW-UHFFFAOYSA-N
XLogP2.65
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 55418390
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422166
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 8601021
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422192
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422215
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738693
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4670584
[(2R)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 51931560
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490856
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187628
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 46623785) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FIAZQDRQQQBTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-14(19(28)25-23(32)26-24(2,3)4)33-22(31)16-10-11-17-18(12-16)21(30)27(20(17)29)13-15-8-6-5-7-9-15/h5-12,14H,13H2,1-4H3,(H2,25,26,28,32).
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 46623785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).