2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid

C17H22N2O5 — CID 120515462

IUPAC2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C17H22N2O5/c1-10-8-11(2)16(19(23)24)12(3)15(10)17(22)18-6-4-13(5-7-18)9-14(20)21/h8,13H,4-7,9H2,1-3H3,(H,20,21)
InChIKeyICTWCYXDZHMXLN-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.85
Rot. Bonds4

About 2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid

2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid (PubChem CID 120515462) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid
PubChem CID120515462
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C17H22N2O5/c1-10-8-11(2)16(19(23)24)12(3)15(10)17(22)18-6-4-13(5-7-18)9-14(20)21/h8,13H,4-7,9H2,1-3H3,(H,20,21)
InChIKeyICTWCYXDZHMXLN-UHFFFAOYSA-N
XLogP2.85
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.85
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'}

Analyze 2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 120512295
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone
CID 110026542
2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615664
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
CID 81360577
2-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-yl]acetic acid
CID 120684670
2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980622
2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 119178398
2-[1-(2-hydroxy-3-methylbenzoyl)piperidin-4-yl]acetic acid
CID 79614738
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660
2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980342
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid
CID 120950036
2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980614

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid (CID 120515462) is 2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid is Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is ICTWCYXDZHMXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10-8-11(2)16(19(23)24)12(3)15(10)17(22)18-6-4-13(5-7-18)9-14(20)21/h8,13H,4-7,9H2,1-3H3,(H,20,21).
What are the key properties of 2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid?
2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 334.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 120515462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).