3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid

C19H24N2O8 — CID 57214047

IUPAC3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid
SMILESCCC1(C(=O)O)C(C)NC(C(=O)O)C(CC)(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O8/c1-4-18(16(24)25)10(3)20-14(15(22)23)19(5-2,17(26)27)13(18)11-7-6-8-12(9-11)21(28)29/h6-10,13-14,20H,4-5H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyRLMDJAISMYJTHW-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.09
Rot. Bonds7

About 3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid

3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid (PubChem CID 57214047) has the molecular formula C19H24N2O8 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid.

Molecular Properties

Compound Name3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid
PubChem CID57214047
Molecular FormulaC19H24N2O8
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid
SMILESCCC1(C(=O)O)C(C)NC(C(=O)O)C(CC)(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O8/c1-4-18(16(24)25)10(3)20-14(15(22)23)19(5-2,17(26)27)13(18)11-7-6-8-12(9-11)21(28)29/h6-10,13-14,20H,4-5H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyRLMDJAISMYJTHW-UHFFFAOYSA-N
XLogP2.09
TPSA167.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid
CID 57271111
3-ethyl-2,5,6-trimethyl-4-phenylpiperidine-3,5-dicarboxylic acid
CID 57262586
(6R)-3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 67823875
3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 19017600
3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57057847
3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57168984
(6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 67823869
3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
CID 57288325
(6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 67823965
(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 126843085
2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57319632
3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride
CID 69228164

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid?
The IUPAC name of 3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid (CID 57214047) is 3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid.
What is the SMILES notation for 3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid?
The canonical SMILES for 3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid is CCC1(C(=O)O)C(C)NC(C(=O)O)C(CC)(C(=O)O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid?
The InChIKey is RLMDJAISMYJTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O8/c1-4-18(16(24)25)10(3)20-14(15(22)23)19(5-2,17(26)27)13(18)11-7-6-8-12(9-11)21(28)29/h6-10,13-14,20H,4-5H2,1-3H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid?
3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid has a molecular weight of 408.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid is sourced from PubChem (CID 57214047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).