1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate

C21H21N3O8 — CID 55313095

IUPAC1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCCNC(=O)NC(=O)C(OC(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H21N3O8/c1-3-22-21(28)23-18(25)17(13-8-6-5-7-9-13)32-20(27)15-10-14(19(26)31-4-2)11-16(12-15)24(29)30/h5-12,17H,3-4H2,1-2H3,(H2,22,23,25,28)
InChIKeyCNRAZOKSJBOELC-UHFFFAOYSA-N
MW443.41 g/mol
LogP2.52
Rot. Bonds8

About 1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate

1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 55313095) has the molecular formula C21H21N3O8 and a molecular weight of 443.41 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate
PubChem CID55313095
Molecular FormulaC21H21N3O8
Molecular Weight443.41 g/mol
Exact Mass443.13
IUPAC Name1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCCNC(=O)NC(=O)C(OC(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H21N3O8/c1-3-22-21(28)23-18(25)17(13-8-6-5-7-9-13)32-20(27)15-10-14(19(26)31-4-2)11-16(12-15)24(29)30/h5-12,17H,3-4H2,1-2H3,(H2,22,23,25,28)
InChIKeyCNRAZOKSJBOELC-UHFFFAOYSA-N
XLogP2.52
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 7775203
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
CID 9390920
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-hydroxy-4-methylbenzoate
CID 55460171
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 8708894
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-aminobenzoate
CID 7781331
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8604079
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010623
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,4-dimethylbenzoate
CID 8647828
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 7838955
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7862107
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878447
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841845

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate (CID 55313095) is 1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate is CCNC(=O)NC(=O)C(OC(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is CNRAZOKSJBOELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O8/c1-3-22-21(28)23-18(25)17(13-8-6-5-7-9-13)32-20(27)15-10-14(19(26)31-4-2)11-16(12-15)24(29)30/h5-12,17H,3-4H2,1-2H3,(H2,22,23,25,28).
What are the key properties of 1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate?
1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 443.41 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 55313095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).