3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid

C14H19N3O4 — CID 62476675

IUPAC3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
SMILESCc1cc([N+](=O)[O-])cnc1N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C14H19N3O4/c1-10-7-12(17(20)21)8-15-14(10)16-6-2-3-11(9-16)4-5-13(18)19/h7-8,11H,2-6,9H2,1H3,(H,18,19)
InChIKeyVAAHIQQCOQUIOA-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.38
Rot. Bonds5

About 3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid

3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid (PubChem CID 62476675) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
PubChem CID62476675
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
SMILESCc1cc([N+](=O)[O-])cnc1N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C14H19N3O4/c1-10-7-12(17(20)21)8-15-14(10)16-6-2-3-11(9-16)4-5-13(18)19/h7-8,11H,2-6,9H2,1H3,(H,18,19)
InChIKeyVAAHIQQCOQUIOA-UHFFFAOYSA-N
XLogP2.38
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.38
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

N-methyl-1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-amine
CID 62545492
3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
CID 81141690
2-methyl-N-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanamide
CID 133354655
1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde
CID 62663995
3-[1-(3-methylpyrazin-2-yl)piperidin-3-yl]propanoic acid
CID 83064668
2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 60677875
1-(3-methyl-5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326898
1-(3-methyl-5-nitro-2-pyridinyl)pyrrolidine-3,4-diol
CID 106673378
1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-ol
CID 62477755
3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 103518914
1-(3-methyl-5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 62477365
2-[1-(5-amino-3-methyl-2-pyridinyl)piperidin-3-yl]ethanol
CID 107226933

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid (CID 62476675) is 3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid is Cc1cc([N+](=O)[O-])cnc1N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid?
The InChIKey is VAAHIQQCOQUIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10-7-12(17(20)21)8-15-14(10)16-6-2-3-11(9-16)4-5-13(18)19/h7-8,11H,2-6,9H2,1H3,(H,18,19).
What are the key properties of 3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid?
3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 62476675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).