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

C20H20N2O6 — CID 45338263

IUPAC1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C20H20N2O6/c1-28-17-8-7-15(22(26)27)13-16(17)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)
InChIKeyPNWGVUNQWCGGHF-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.86
Rot. Bonds5

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

1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 45338263) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID45338263
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C20H20N2O6/c1-28-17-8-7-15(22(26)27)13-16(17)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)
InChIKeyPNWGVUNQWCGGHF-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

4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 75428742
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806889
(2-methoxy-5-nitrophenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26283665
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512896
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021647
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433253
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9255492

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid (CID 45338263) is 1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is PNWGVUNQWCGGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-28-17-8-7-15(22(26)27)13-16(17)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-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid?
1-(2-methoxy-5-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-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 45338263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).