diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate

C20H26N4O10 — CID 15984433

IUPACdiethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(N2CCN(C(=O)OCC)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O10/c1-4-32-18(25)17(19(26)33-5-2)13-11-15(16(24(30)31)12-14(13)23(28)29)21-7-9-22(10-8-21)20(27)34-6-3/h11-12,17H,4-10H2,1-3H3
InChIKeyJUVSOVSNSYQDLX-UHFFFAOYSA-N
MW482.45 g/mol
LogP1.99
Rot. Bonds9

About diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate

diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate (PubChem CID 15984433) has the molecular formula C20H26N4O10 and a molecular weight of 482.45 g/mol. Its IUPAC name is diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate
PubChem CID15984433
Molecular FormulaC20H26N4O10
Molecular Weight482.45 g/mol
Exact Mass482.16
IUPAC Namediethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(N2CCN(C(=O)OCC)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O10/c1-4-32-18(25)17(19(26)33-5-2)13-11-15(16(24(30)31)12-14(13)23(28)29)21-7-9-22(10-8-21)20(27)34-6-3/h11-12,17H,4-10H2,1-3H3
InChIKeyJUVSOVSNSYQDLX-UHFFFAOYSA-N
XLogP1.99
TPSA171.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 12919353
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753
tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate
CID 67550719
diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate
CID 7158796
ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
CID 168526324
ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
CID 170884816
ethyl 4-[2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 107877242

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate?
The IUPAC name of diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate (CID 15984433) is diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate.
What is the SMILES notation for diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate?
The canonical SMILES for diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1cc(N2CCN(C(=O)OCC)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate?
The InChIKey is JUVSOVSNSYQDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O10/c1-4-32-18(25)17(19(26)33-5-2)13-11-15(16(24(30)31)12-14(13)23(28)29)21-7-9-22(10-8-21)20(27)34-6-3/h11-12,17H,4-10H2,1-3H3.
What are the key properties of diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate?
diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate has a molecular weight of 482.45 g/mol, XLogP of 1.99, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate is sourced from PubChem (CID 15984433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).