2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid

C14H19N3O4 — CID 83199130

IUPAC2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O4/c1-14(2,13(18)19)10-4-3-7-16(9-10)11-5-6-15-8-12(11)17(20)21/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyROGFUFDDILVMAS-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.32
Rot. Bonds4

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

2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid (PubChem CID 83199130) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
PubChem CID83199130
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O4/c1-14(2,13(18)19)10-4-3-7-16(9-10)11-5-6-15-8-12(11)17(20)21/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyROGFUFDDILVMAS-UHFFFAOYSA-N
XLogP2.32
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.32
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'}

Analyze 2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-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

2-[1-(4-cyano-3-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197124
[1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69046948
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
2-methyl-2-(1-pyrimidin-4-ylpiperidin-3-yl)propanoic acid
CID 83197349
2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol
CID 62358308
1-(3-nitro-4-pyridinyl)piperidine-2-carboxylic acid
CID 43114074
3-methyl-1-(3-nitro-4-pyridinyl)piperidine-3-carboxylic acid
CID 63136298
2-methyl-2-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]propanoic acid
CID 102769991
N-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 67500384
tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate
CID 59332233
1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol
CID 113234220

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid (CID 83199130) is 2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(c2ccncc2[N+](=O)[O-])C1.
What is the InChIKey of 2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid?
The InChIKey is ROGFUFDDILVMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(2,13(18)19)10-4-3-7-16(9-10)11-5-6-15-8-12(11)17(20)21/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid?
2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83199130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).