ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate

C18H24N4O5 — CID 120994504

IUPACethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCC(N3CCNCC3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O5/c1-2-27-18(24)14-9-13(10-16(11-14)22(25)26)17(23)21-6-3-15(12-21)20-7-4-19-5-8-20/h9-11,15,19H,2-8,12H2,1H3
InChIKeyLPKJGVJPXKPHHA-UHFFFAOYSA-N
MW376.41 g/mol
LogP0.89
Rot. Bonds5

About ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate

ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate (PubChem CID 120994504) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate.

Molecular Properties

Compound Nameethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate
PubChem CID120994504
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Nameethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCC(N3CCNCC3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H24N4O5/c1-2-27-18(24)14-9-13(10-16(11-14)22(25)26)17(23)21-6-3-15(12-21)20-7-4-19-5-8-20/h9-11,15,19H,2-8,12H2,1H3
InChIKeyLPKJGVJPXKPHHA-UHFFFAOYSA-N
XLogP0.89
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.89
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

(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997266
(3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995986
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994943
(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997241
(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120994361
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate
CID 86853723
2-methyl-2-(4-nitrophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120995254
(5-nitro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996770
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate?
The IUPAC name of ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate (CID 120994504) is ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate.
What is the SMILES notation for ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate?
The canonical SMILES for ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate is CCOC(=O)c1cc(C(=O)N2CCC(N3CCNCC3)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate?
The InChIKey is LPKJGVJPXKPHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-2-27-18(24)14-9-13(10-16(11-14)22(25)26)17(23)21-6-3-15(12-21)20-7-4-19-5-8-20/h9-11,15,19H,2-8,12H2,1H3.
What are the key properties of ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate?
ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate has a molecular weight of 376.41 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate is sourced from PubChem (CID 120994504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).