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

C18H17N3O6 — CID 2564276

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O6/c1-12-14(8-5-9-15(12)21(25)26)17(23)27-11-16(22)20-18(24)19-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H2,19,20,22,24)
InChIKeyOIHQMXTWVFMOIX-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.09
Rot. Bonds6

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

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2564276) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2564276
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O6/c1-12-14(8-5-9-15(12)21(25)26)17(23)27-11-16(22)20-18(24)19-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H2,19,20,22,24)
InChIKeyOIHQMXTWVFMOIX-UHFFFAOYSA-N
XLogP2.09
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.09
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-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564448
2-O-[2-(benzylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506533
[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
CID 2619575
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 27213810
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564337
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622462
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-iodobenzoate
CID 2509496
[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382347
[2-(benzylcarbamoylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2122372

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2564276) is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is OIHQMXTWVFMOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-12-14(8-5-9-15(12)21(25)26)17(23)27-11-16(22)20-18(24)19-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H2,19,20,22,24).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 371.35 g/mol, XLogP of 2.09, 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] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2564276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).