methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate

C14H18N4O5 — CID 28526505

IUPACmethyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C14H18N4O5/c1-23-14(20)5-4-13(19)17-8-6-16(7-9-17)11-2-3-12(15-10-11)18(21)22/h2-3,10H,4-9H2,1H3
InChIKeyXJCHAAFDSFJUFN-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.59
Rot. Bonds5

About methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate

methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 28526505) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID28526505
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Namemethyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C14H18N4O5/c1-23-14(20)5-4-13(19)17-8-6-16(7-9-17)11-2-3-12(15-10-11)18(21)22/h2-3,10H,4-9H2,1H3
InChIKeyXJCHAAFDSFJUFN-UHFFFAOYSA-N
XLogP0.59
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.59
H-Bond Donors ≤ 50
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

methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
CID 47027590
2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526630
1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione
CID 47035344
2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526793
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
ethane;2-nitro-5-piperidin-1-ylpyridine
CID 142329897
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide
CID 38336402
N-[(2S)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide
CID 38336405
2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
CID 79608617
3-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]propanethioamide
CID 82151150
6-(6-nitro-3-pyridinyl)-6-azaspiro[2.5]octane
CID 122520396

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate (CID 28526505) is methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.
What is the InChIKey of methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is XJCHAAFDSFJUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5/c1-23-14(20)5-4-13(19)17-8-6-16(7-9-17)11-2-3-12(15-10-11)18(21)22/h2-3,10H,4-9H2,1H3.
What are the key properties of methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 322.32 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 28526505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).