4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid

C14H18N2O4 — CID 114427504

IUPAC4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(c2cccc([N+](=O)[O-])c2)C(C(=O)O)C1
InChIInChI=1S/C14H18N2O4/c1-2-10-6-7-15(13(8-10)14(17)18)11-4-3-5-12(9-11)16(19)20/h3-5,9-10,13H,2,6-8H2,1H3,(H,17,18)
InChIKeyUZRZXEGRWPRAEN-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.67
Rot. Bonds4

About 4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid

4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid (PubChem CID 114427504) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
PubChem CID114427504
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(c2cccc([N+](=O)[O-])c2)C(C(=O)O)C1
InChIInChI=1S/C14H18N2O4/c1-2-10-6-7-15(13(8-10)14(17)18)11-4-3-5-12(9-11)16(19)20/h3-5,9-10,13H,2,6-8H2,1H3,(H,17,18)
InChIKeyUZRZXEGRWPRAEN-UHFFFAOYSA-N
XLogP2.67
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.67
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-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114422221
4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid
CID 114427517
4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 114427543
4-hydroxy-1-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 43461643
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427582
1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427647
4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid
CID 114427648
4-benzyl-1-(3-nitrophenyl)piperidine
CID 11652301
N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine
CID 63249523
N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 146030168
4-ethyl-1-(2-methylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 114427599
1-(5-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427574

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid (CID 114427504) is 4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid is CCC1CCN(c2cccc([N+](=O)[O-])c2)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid?
The InChIKey is UZRZXEGRWPRAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-10-6-7-15(13(8-10)14(17)18)11-4-3-5-12(9-11)16(19)20/h3-5,9-10,13H,2,6-8H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid?
4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114427504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).