[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate

C17H15N3O6 — CID 2622462

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)NC(=O)NCc1ccccc1
InChIInChI=1S/C17H15N3O6/c21-15(19-17(23)18-10-12-5-2-1-3-6-12)11-26-16(22)13-7-4-8-14(9-13)20(24)25/h1-9H,10-11H2,(H2,18,19,21,23)
InChIKeyXRKPNWVAGYTAKE-UHFFFAOYSA-N
MW357.32 g/mol
LogP1.78
Rot. Bonds6

About [2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate

[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 2622462) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate
PubChem CID2622462
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)NC(=O)NCc1ccccc1
InChIInChI=1S/C17H15N3O6/c21-15(19-17(23)18-10-12-5-2-1-3-6-12)11-26-16(22)13-7-4-8-14(9-13)20(24)25/h1-9H,10-11H2,(H2,18,19,21,23)
InChIKeyXRKPNWVAGYTAKE-UHFFFAOYSA-N
XLogP1.78
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316
N-benzyl-3-nitro(11C)benzamide
CID 71606846
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564276
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577473
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7769376
[2-(benzylcarbamoylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2122372
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2352509
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
benzamidomethyl 3-nitrobenzoate
CID 4614557
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate
CID 7775213

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate (CID 2622462) is [2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is XRKPNWVAGYTAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c21-15(19-17(23)18-10-12-5-2-1-3-6-12)11-26-16(22)13-7-4-8-14(9-13)20(24)25/h1-9H,10-11H2,(H2,18,19,21,23).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 357.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 2622462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).