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

C13H16N2O4 — CID 114422221

IUPAC4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
SMILESCC1CCN(c2cccc([N+](=O)[O-])c2)C(C(=O)O)C1
InChIInChI=1S/C13H16N2O4/c1-9-5-6-14(12(7-9)13(16)17)10-3-2-4-11(8-10)15(18)19/h2-4,8-9,12H,5-7H2,1H3,(H,16,17)
InChIKeyIONVMCPIRQGCBS-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.28
Rot. Bonds3

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

4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid (PubChem CID 114422221) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
PubChem CID114422221
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
SMILESCC1CCN(c2cccc([N+](=O)[O-])c2)C(C(=O)O)C1
InChIInChI=1S/C13H16N2O4/c1-9-5-6-14(12(7-9)13(16)17)10-3-2-4-11(8-10)15(18)19/h2-4,8-9,12H,5-7H2,1H3,(H,16,17)
InChIKeyIONVMCPIRQGCBS-UHFFFAOYSA-N
XLogP2.28
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.28
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
4-hydroxy-1-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 43461643
1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422249
4-methyl-1-(3-nitrophenyl)piperidin-3-ol
CID 113347866
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422384
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312
N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 146030168
1-[4-(2,4-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529646
4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 114422330
1-(3-nitrophenyl)piperidin-3-ol
CID 60981138
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid
CID 114426826

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid (CID 114422221) is 4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid is CC1CCN(c2cccc([N+](=O)[O-])c2)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid?
The InChIKey is IONVMCPIRQGCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-5-6-14(12(7-9)13(16)17)10-3-2-4-11(8-10)15(18)19/h2-4,8-9,12H,5-7H2,1H3,(H,16,17).
What are the key properties of 4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid?
4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114422221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).