1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid

C16H20N2O5 — CID 122112684

IUPAC1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C16H20N2O5/c1-9-6-10(2)14(18(22)23)7-13(9)15(19)17-8-12(16(20)21)5-4-11(17)3/h6-7,11-12H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyFEYSMCLOOXDBEC-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.54
Rot. Bonds3

About 1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid

1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122112684) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122112684
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C16H20N2O5/c1-9-6-10(2)14(18(22)23)7-13(9)15(19)17-8-12(16(20)21)5-4-11(17)3/h6-7,11-12H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyFEYSMCLOOXDBEC-UHFFFAOYSA-N
XLogP2.54
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.54
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

(2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid
CID 122108496
1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083688
1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112700
1-(2,5-dimethylfuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083917
6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122114433
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
1-(4,5-dimethylthiophene-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112886
1-(3,5-dimethylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113561
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 122109441
1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113905
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104308
1-(2,6-dimethylpyrimidine-4-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112968

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid (CID 122112684) is 1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid is Cc1cc(C)c([N+](=O)[O-])cc1C(=O)N1CC(C(=O)O)CCC1C.
What is the InChIKey of 1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is FEYSMCLOOXDBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-9-6-10(2)14(18(22)23)7-13(9)15(19)17-8-12(16(20)21)5-4-11(17)3/h6-7,11-12H,4-5,8H2,1-3H3,(H,20,21).
What are the key properties of 1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid?
1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122112684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).