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

C19H15N3O6 — CID 2540862

IUPAC[2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESNC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C19H15N3O6/c20-19(27)21-15(23)10-28-18(26)12-6-7-13-14(8-12)17(25)22(16(13)24)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H3,20,21,23,27)
InChIKeyLBUDXZSQQXHSEW-UHFFFAOYSA-N
MW381.34 g/mol
LogP0.83
Rot. Bonds5

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

[2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2540862) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID2540862
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESNC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C19H15N3O6/c20-19(27)21-15(23)10-28-18(26)12-6-7-13-14(8-12)17(25)22(16(13)24)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H3,20,21,23,27)
InChIKeyLBUDXZSQQXHSEW-UHFFFAOYSA-N
XLogP0.83
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 2540862) is [2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is NC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LBUDXZSQQXHSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6/c20-19(27)21-15(23)10-28-18(26)12-6-7-13-14(8-12)17(25)22(16(13)24)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H3,20,21,23,27).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
[2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 381.34 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2540862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).