[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C21H21N3O6 — CID 7858041

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H21N3O6/c1-14(25)15-5-4-6-17(11-15)22-20(26)13-30-21(27)16-7-8-18(19(12-16)24(28)29)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,22,26)
InChIKeyTXWJVIGTMHVTNY-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.19
Rot. Bonds7

About [2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 7858041) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID7858041
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H21N3O6/c1-14(25)15-5-4-6-17(11-15)22-20(26)13-30-21(27)16-7-8-18(19(12-16)24(28)29)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,22,26)
InChIKeyTXWJVIGTMHVTNY-UHFFFAOYSA-N
XLogP3.19
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857871
[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784558
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857955
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 3902679
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857880
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379257
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3339886
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 7858041) is [2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is TXWJVIGTMHVTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-14(25)15-5-4-6-17(11-15)22-20(26)13-30-21(27)16-7-8-18(19(12-16)24(28)29)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,22,26).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 411.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7858041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).