4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid

C15H20N2O4 — CID 114427517

IUPAC4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(c2cc([N+](=O)[O-])ccc2C)C(C(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-3-11-6-7-16(14(8-11)15(18)19)13-9-12(17(20)21)5-4-10(13)2/h4-5,9,11,14H,3,6-8H2,1-2H3,(H,18,19)
InChIKeyXJHPORITOPQBAL-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.98
Rot. Bonds4

About 4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid

4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid (PubChem CID 114427517) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid
PubChem CID114427517
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(c2cc([N+](=O)[O-])ccc2C)C(C(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-3-11-6-7-16(14(8-11)15(18)19)13-9-12(17(20)21)5-4-10(13)2/h4-5,9,11,14H,3,6-8H2,1-2H3,(H,18,19)
InChIKeyXJHPORITOPQBAL-UHFFFAOYSA-N
XLogP2.98
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.98
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

4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114427504
1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427647
4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 114427543
4-(2-methyl-5-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82900792
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427582
1-(5-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427574
1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422249
1-(2-methyl-5-nitrophenyl)piperidin-4-amine
CID 62589225
1-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]ethanol
CID 106837285
4-ethyl-1-(2-methylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 114427599
4-ethyl-1-(2-sulfamoylphenyl)piperidine-2-carboxylic acid
CID 114427524
1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427570

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid (CID 114427517) is 4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid is CCC1CCN(c2cc([N+](=O)[O-])ccc2C)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid?
The InChIKey is XJHPORITOPQBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-11-6-7-16(14(8-11)15(18)19)13-9-12(17(20)21)5-4-10(13)2/h4-5,9,11,14H,3,6-8H2,1-2H3,(H,18,19).
What are the key properties of 4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid?
4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114427517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).