2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid

C19H20N2O4 — CID 70283065

IUPAC2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2)C(Cc2ccccc2)C1
InChIInChI=1S/C19H20N2O4/c22-19(23)15-10-11-20(16-6-8-17(9-7-16)21(24)25)18(13-15)12-14-4-2-1-3-5-14/h1-9,15,18H,10-13H2,(H,22,23)
InChIKeyAFLAYIPXDXBFJF-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.51
Rot. Bonds5

About 2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid

2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid (PubChem CID 70283065) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
PubChem CID70283065
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2)C(Cc2ccccc2)C1
InChIInChI=1S/C19H20N2O4/c22-19(23)15-10-11-20(16-6-8-17(9-7-16)21(24)25)18(13-15)12-14-4-2-1-3-5-14/h1-9,15,18H,10-13H2,(H,22,23)
InChIKeyAFLAYIPXDXBFJF-UHFFFAOYSA-N
XLogP3.51
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)pyrrolidine-3-carboxylic acid
CID 63032721
2-benzyl-1-phenylazetidine
CID 163998842
1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid
CID 10271061
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
(2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
CID 71268439
[5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133334064
(3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide
CID 99814447
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304
2-methyl-1-(4-nitrophenyl)piperidin-4-amine
CID 115313391
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride
CID 68755234
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid (CID 70283065) is 2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2)C(Cc2ccccc2)C1.
What is the InChIKey of 2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid?
The InChIKey is AFLAYIPXDXBFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-19(23)15-10-11-20(16-6-8-17(9-7-16)21(24)25)18(13-15)12-14-4-2-1-3-5-14/h1-9,15,18H,10-13H2,(H,22,23).
What are the key properties of 2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid?
2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 70283065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).