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

C20H20N2O5 — CID 120512896

IUPAC1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1
InChIInChI=1S/C20H20N2O5/c1-14-7-8-17(22(26)27)16(13-14)18(23)21-11-9-20(10-12-21,19(24)25)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,24,25)
InChIKeyJHNIUGIKKOYJJN-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.16
Rot. Bonds4

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

1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 120512896) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID120512896
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1
InChIInChI=1S/C20H20N2O5/c1-14-7-8-17(22(26)27)16(13-14)18(23)21-11-9-20(10-12-21,19(24)25)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,24,25)
InChIKeyJHNIUGIKKOYJJN-UHFFFAOYSA-N
XLogP3.16
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.16
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-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 75428742
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338263
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65461227
[4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 80661927
[4-(2-chloroethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65460843
1-(1,3-dimethylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 75513234
1-(2,5-dichlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433248
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone
CID 65460845
1-[1-(3-methylphenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168328
1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433466

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid (CID 120512896) is 1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid is Cc1ccc([N+](=O)[O-])c(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1.
What is the InChIKey of 1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is JHNIUGIKKOYJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-14-7-8-17(22(26)27)16(13-14)18(23)21-11-9-20(10-12-21,19(24)25)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,24,25).
What are the key properties of 1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid?
1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 120512896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).