1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid

C20H20N2O6 — CID 75428742

IUPAC1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1
InChIInChI=1S/C20H20N2O6/c1-28-15-7-8-17(22(26)27)16(13-15)18(23)21-11-9-20(10-12-21,19(24)25)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,24,25)
InChIKeyIBQRVIVCPQBORQ-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.86
Rot. Bonds5

About 1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid

1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 75428742) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID75428742
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1
InChIInChI=1S/C20H20N2O6/c1-28-15-7-8-17(22(26)27)16(13-15)18(23)21-11-9-20(10-12-21,19(24)25)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,24,25)
InChIKeyIBQRVIVCPQBORQ-UHFFFAOYSA-N
XLogP2.86
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512896
3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119258913
1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338263
1-(4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 22240655
2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 119178398
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
2,3-dihydroindol-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 47845275
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120815147
1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433253
(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9089060
1-(2,5-dichlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433248

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid (CID 75428742) is 1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid is COc1ccc([N+](=O)[O-])c(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1.
What is the InChIKey of 1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is IBQRVIVCPQBORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-28-15-7-8-17(22(26)27)16(13-15)18(23)21-11-9-20(10-12-21,19(24)25)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,24,25).
What are the key properties of 1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid?
1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 384.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 75428742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).