(1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate

C18H19N3O4 — CID 18919766

IUPAC(1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate
SMILESO=C(OC1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C18H19N3O4/c22-18(17-7-6-15(12-19-17)21(23)24)25-16-8-10-20(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2
InChIKeyPALQPOWSUHORNG-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.81
Rot. Bonds5

About (1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate

(1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate (PubChem CID 18919766) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate
PubChem CID18919766
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate
SMILESO=C(OC1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C18H19N3O4/c22-18(17-7-6-15(12-19-17)21(23)24)25-16-8-10-20(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2
InChIKeyPALQPOWSUHORNG-UHFFFAOYSA-N
XLogP2.81
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[1-[(4-nitrophenyl)methyl]piperidin-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 15636670
[(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol
CID 96508229
5-O-(1-benzylpiperidin-4-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54431341
(1-benzylpiperidin-4-yl) 2-methylbenzoate
CID 18919792
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
[1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919824
bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate
CID 176894862
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine
CID 47054301
(1-benzylpiperidin-4-yl) prop-2-enyl carbonate
CID 11242829
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate?
The IUPAC name of (1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate (CID 18919766) is (1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate.
What is the SMILES notation for (1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate?
The canonical SMILES for (1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate is O=C(OC1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of (1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate?
The InChIKey is PALQPOWSUHORNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(17-7-6-15(12-19-17)21(23)24)25-16-8-10-20(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2.
What are the key properties of (1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate?
(1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate is sourced from PubChem (CID 18919766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).