4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid

C13H17N3O4 — CID 114427543

IUPAC4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(c2ccc([N+](=O)[O-])cn2)C(C(=O)O)C1
InChIInChI=1S/C13H17N3O4/c1-2-9-5-6-15(11(7-9)13(17)18)12-4-3-10(8-14-12)16(19)20/h3-4,8-9,11H,2,5-7H2,1H3,(H,17,18)
InChIKeyXNXJDNSQQPFCPB-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.07
Rot. Bonds4

About 4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid

4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid (PubChem CID 114427543) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
PubChem CID114427543
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(c2ccc([N+](=O)[O-])cn2)C(C(=O)O)C1
InChIInChI=1S/C13H17N3O4/c1-2-9-5-6-15(11(7-9)13(17)18)12-4-3-10(8-14-12)16(19)20/h3-4,8-9,11H,2,5-7H2,1H3,(H,17,18)
InChIKeyXNXJDNSQQPFCPB-UHFFFAOYSA-N
XLogP2.07
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.07
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 4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic 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

4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid
CID 114427517
4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114427504
4-ethyl-1-(2-methylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 114427599
1-(5,6-dimethylpyrazin-2-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114474690
ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115539350
[1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate
CID 91212834
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427582
1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427647
[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 62371884
1-(6-ethoxypyrimidin-4-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114427497
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106
N,N-dimethyl-2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]ethanamine
CID 59598057

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid (CID 114427543) is 4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid is CCC1CCN(c2ccc([N+](=O)[O-])cn2)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid?
The InChIKey is XNXJDNSQQPFCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-9-5-6-15(11(7-9)13(17)18)12-4-3-10(8-14-12)16(19)20/h3-4,8-9,11H,2,5-7H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid?
4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114427543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).