3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid

C13H18N4O4 — CID 79826424

IUPAC3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid
SMILESNc1nc(N2CCC(CCC(=O)O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c14-13-10(17(20)21)2-3-11(15-13)16-7-5-9(6-8-16)1-4-12(18)19/h2-3,9H,1,4-8H2,(H2,14,15)(H,18,19)
InChIKeyJDDWWTXYTHUHFQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.65
Rot. Bonds5

About 3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid

3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid (PubChem CID 79826424) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid
PubChem CID79826424
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid
SMILESNc1nc(N2CCC(CCC(=O)O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c14-13-10(17(20)21)2-3-11(15-13)16-7-5-9(6-8-16)1-4-12(18)19/h2-3,9H,1,4-8H2,(H2,14,15)(H,18,19)
InChIKeyJDDWWTXYTHUHFQ-UHFFFAOYSA-N
XLogP1.65
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(2-aminoethyl)piperidin-1-yl]-3-nitropyridin-2-amine
CID 79816389
1-(6-amino-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79825655
3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid
CID 103470056
6-(4-methylsulfanylpiperidin-1-yl)-3-nitropyridin-2-amine
CID 114238626
6-[4-(1-aminoethyl)piperidin-1-yl]-3-nitropyridin-2-amine
CID 79816167
1-(6-amino-5-nitro-2-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79827817
1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid
CID 79828132
6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 21354525
1-[1-(6-amino-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanol
CID 112627940
1-(6-amino-5-nitro-2-pyridinyl)-N-methylpiperidine-3-carboxamide
CID 103198490
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine
CID 113336387
3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
CID 81141690

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid (CID 79826424) is 3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid is Nc1nc(N2CCC(CCC(=O)O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid?
The InChIKey is JDDWWTXYTHUHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c14-13-10(17(20)21)2-3-11(15-13)16-7-5-9(6-8-16)1-4-12(18)19/h2-3,9H,1,4-8H2,(H2,14,15)(H,18,19).
What are the key properties of 3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid?
3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 79826424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).