1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid

C12H14FN3O4 — CID 122106430

IUPAC1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2ncc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H14FN3O4/c1-7-2-8(12(17)18)6-15(5-7)11-10(13)3-9(4-14-11)16(19)20/h3-4,7-8H,2,5-6H2,1H3,(H,17,18)
InChIKeyYQAWZQPKQJSHRT-UHFFFAOYSA-N
MW283.26 g/mol
LogP1.68
Rot. Bonds3

About 1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid

1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106430) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is 1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122106430
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2ncc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H14FN3O4/c1-7-2-8(12(17)18)6-15(5-7)11-10(13)3-9(4-14-11)16(19)20/h3-4,7-8H,2,5-6H2,1H3,(H,17,18)
InChIKeyYQAWZQPKQJSHRT-UHFFFAOYSA-N
XLogP1.68
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(3-nitropyridin-2-yl)azetidine-3-carboxylic Acid
CID 3452384
1-(3-nitropyridin-2-yl)pyrrolidine-2-carboxylic Acid
CID 2766183
(1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 11877830
1-(Pyridin-2-yl)piperidine-3-carboxylic acid
CID 6484272
1-(Pyridin-2-yl)piperidine-3-carboxylic acid hydrochloride
CID 45791672
(2S)-2-fluoro-2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 129558722
[1-(5-Nitropyridin-2-yl)piperidin-3-yl]methanol
CID 2859766
[1-(5-Fluoro-3-nitro-2-pyridinyl)-4-hydroxypiperidin-4-yl] acetate
CID 57960316
5-Fluoro-2-(4-methylpiperidin-1-yl)-3-nitropyridine
CID 57960718
Methyl 1-(5-fluoro-3-nitro-2-pyridinyl)-4-hydroxypiperidine-4-carboxylate
CID 68089286
Ethyl 1-(5-fluoro-3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 68089653
2-(4-((Tert-butoxycarbonyl)amino)-3-fluoro-1-(2-nitropyridin-3-yl)piperidin-4-yl)acetic acid
CID 118873242

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid (CID 122106430) is 1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(c2ncc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is YQAWZQPKQJSHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c1-7-2-8(12(17)18)6-15(5-7)11-10(13)3-9(4-14-11)16(19)20/h3-4,7-8H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid?
1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 283.26 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).