1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid

C16H20N2O5 — CID 120512295

IUPAC1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20N2O5/c1-9-8-10(2)14(18(22)23)11(3)13(9)15(19)17-6-4-12(5-7-17)16(20)21/h8,12H,4-7H2,1-3H3,(H,20,21)
InChIKeyYQFUGPSXHUOEOK-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.46
Rot. Bonds3

About 1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid

1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid (PubChem CID 120512295) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
PubChem CID120512295
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20N2O5/c1-9-8-10(2)14(18(22)23)11(3)13(9)15(19)17-6-4-12(5-7-17)16(20)21/h8,12H,4-7H2,1-3H3,(H,20,21)
InChIKeyYQFUGPSXHUOEOK-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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

2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 120515462
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone
CID 110026542
1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349839
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349870
1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 81456648
1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349917
6-methoxy-2,4-dimethyl-3-nitrobenzoic acid
CID 50883102
1-(3-amino-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 61158258
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
CID 45290860
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123
1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119166080

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid (CID 120512295) is 1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid is Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid?
The InChIKey is YQFUGPSXHUOEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-9-8-10(2)14(18(22)23)11(3)13(9)15(19)17-6-4-12(5-7-17)16(20)21/h8,12H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid?
1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 120512295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).