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

C15H20N2O4 — CID 114426826

IUPAC4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid
SMILESCC1CCN(CCc2ccc([N+](=O)[O-])cc2)C(C(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-11-6-8-16(14(10-11)15(18)19)9-7-12-2-4-13(5-3-12)17(20)21/h2-5,11,14H,6-10H2,1H3,(H,18,19)
InChIKeyWKTHZVVHQYQAMN-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.32
Rot. Bonds5

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

4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid (PubChem CID 114426826) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid
PubChem CID114426826
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid
SMILESCC1CCN(CCc2ccc([N+](=O)[O-])cc2)C(C(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-11-6-8-16(14(10-11)15(18)19)9-7-12-2-4-13(5-3-12)17(20)21/h2-5,11,14H,6-10H2,1H3,(H,18,19)
InChIKeyWKTHZVVHQYQAMN-UHFFFAOYSA-N
XLogP2.32
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid (CID 114426826) is 4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid is CC1CCN(CCc2ccc([N+](=O)[O-])cc2)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid?
The InChIKey is WKTHZVVHQYQAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11-6-8-16(14(10-11)15(18)19)9-7-12-2-4-13(5-3-12)17(20)21/h2-5,11,14H,6-10H2,1H3,(H,18,19).
What are the key properties of 4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid?
4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 114426826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).