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

C20H21N3O6 — CID 7784558

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H21N3O6/c1-28-16-7-5-15(6-8-16)21-19(24)13-29-20(25)14-4-9-17(18(12-14)23(26)27)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24)
InChIKeyYAYZPXBNPHSIPA-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.00
Rot. Bonds7

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

[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 7784558) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID7784558
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H21N3O6/c1-28-16-7-5-15(6-8-16)21-19(24)13-29-20(25)14-4-9-17(18(12-14)23(26)27)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24)
InChIKeyYAYZPXBNPHSIPA-UHFFFAOYSA-N
XLogP3.00
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.00
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-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857955
[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858041
[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857871
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 3902679
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23821711
[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-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 41407843
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962946

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 7784558) is [2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is COc1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is YAYZPXBNPHSIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-28-16-7-5-15(6-8-16)21-19(24)13-29-20(25)14-4-9-17(18(12-14)23(26)27)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 399.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7784558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).