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

C14H16N2O5 — CID 106741869

IUPAC2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-9-7-11(14(18)19)5-6-15(9)13(17)10-3-2-4-12(8-10)16(20)21/h2-4,8-9,11H,5-7H2,1H3,(H,18,19)
InChIKeyYFVCSBDQCVSTKC-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.92
Rot. Bonds3

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

2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid (PubChem CID 106741869) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
PubChem CID106741869
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-9-7-11(14(18)19)5-6-15(9)13(17)10-3-2-4-12(8-10)16(20)21/h2-4,8-9,11H,5-7H2,1H3,(H,18,19)
InChIKeyYFVCSBDQCVSTKC-UHFFFAOYSA-N
XLogP1.92
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.92
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

[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid
CID 106741968
2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741751
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
1-(4-chlorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741708
2-methyl-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 106742262
2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742259
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
CID 51942607
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
CID 51942605
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid (CID 106741869) is 2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid?
The InChIKey is YFVCSBDQCVSTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9-7-11(14(18)19)5-6-15(9)13(17)10-3-2-4-12(8-10)16(20)21/h2-4,8-9,11H,5-7H2,1H3,(H,18,19).
What are the key properties of 2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid?
2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 106741869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).