3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid

C14H19N3O4 — CID 81141690

IUPAC3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
SMILESCc1ccc([N+](=O)[O-])c(N2CCCC(CCC(=O)O)C2)n1
InChIInChI=1S/C14H19N3O4/c1-10-4-6-12(17(20)21)14(15-10)16-8-2-3-11(9-16)5-7-13(18)19/h4,6,11H,2-3,5,7-9H2,1H3,(H,18,19)
InChIKeyZPAOHPYGLIPLND-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.38
Rot. Bonds5

About 3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid

3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid (PubChem CID 81141690) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
PubChem CID81141690
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
SMILESCc1ccc([N+](=O)[O-])c(N2CCCC(CCC(=O)O)C2)n1
InChIInChI=1S/C14H19N3O4/c1-10-4-6-12(17(20)21)14(15-10)16-8-2-3-11(9-16)5-7-13(18)19/h4,6,11H,2-3,5,7-9H2,1H3,(H,18,19)
InChIKeyZPAOHPYGLIPLND-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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid (CID 81141690) is 3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid is Cc1ccc([N+](=O)[O-])c(N2CCCC(CCC(=O)O)C2)n1.
What is the InChIKey of 3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid?
The InChIKey is ZPAOHPYGLIPLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10-4-6-12(17(20)21)14(15-10)16-8-2-3-11(9-16)5-7-13(18)19/h4,6,11H,2-3,5,7-9H2,1H3,(H,18,19).
What are the key properties of 3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid?
3-[1-(6-methyl-3-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-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 81141690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).