5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid

C17H21N3O6 — CID 122117427

IUPAC5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid
SMILESCc1cc(C(=O)NCC(=O)N2CC(C)CC(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O6/c1-10-5-13(17(23)24)9-19(8-10)15(21)7-18-16(22)12-3-4-14(20(25)26)11(2)6-12/h3-4,6,10,13H,5,7-9H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyKPLBEAVBJYXVLG-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.20
Rot. Bonds5

About 5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid

5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid (PubChem CID 122117427) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is 5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid
PubChem CID122117427
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid
SMILESCc1cc(C(=O)NCC(=O)N2CC(C)CC(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O6/c1-10-5-13(17(23)24)9-19(8-10)15(21)7-18-16(22)12-3-4-14(20(25)26)11(2)6-12/h3-4,6,10,13H,5,7-9H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyKPLBEAVBJYXVLG-UHFFFAOYSA-N
XLogP1.20
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
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

3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618
6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514843
1-[2-[(3-chlorobenzoyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117429
1-[2-[(3-methoxybenzoyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117490
5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid
CID 122118577
3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 112813031
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122106972
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3,5-dimethylbenzamide
CID 43002406
N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
CID 66004258
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 60534600

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid (CID 122117427) is 5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid is Cc1cc(C(=O)NCC(=O)N2CC(C)CC(C(=O)O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is KPLBEAVBJYXVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-10-5-13(17(23)24)9-19(8-10)15(21)7-18-16(22)12-3-4-14(20(25)26)11(2)6-12/h3-4,6,10,13H,5,7-9H2,1-2H3,(H,18,22)(H,23,24).
What are the key properties of 5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122117427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).