methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate

C13H17N3O4 — CID 47357980

IUPACmethyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H17N3O4/c1-20-13(17)8-10-4-6-15(7-5-10)12-3-2-11(9-14-12)16(18)19/h2-3,9-10H,4-8H2,1H3
InChIKeyOHZCJDZTTBEORO-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.77
Rot. Bonds4

About methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate

methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate (PubChem CID 47357980) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate
PubChem CID47357980
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H17N3O4/c1-20-13(17)8-10-4-6-15(7-5-10)12-3-2-11(9-14-12)16(18)19/h2-3,9-10H,4-8H2,1H3
InChIKeyOHZCJDZTTBEORO-UHFFFAOYSA-N
XLogP1.77
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
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 methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate 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

1-(3-Nitropyridin-2-yl)piperidine-4-carboxamide
CID 2805612
tert-Butyl 4-(5-nitropyridin-2-yl)piperazine-1-carboxylate
CID 16217943
1-(3-nitropyridin-2-yl)azetidine-3-carboxylic Acid
CID 3452384
1-(3-nitropyridin-2-yl)pyrrolidine-2-carboxylic Acid
CID 2766183
2-(4-Methylpiperidin-1-yl)-5-nitropyridine
CID 2849115
1-(3-Nitropyridin-2-yl)piperidin-4-one
CID 3510540
Methyl 4-[(3-nitropyridin-2-yl)amino]butanoate
CID 3537782
(1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 11877830
[1-(5-Nitropyridin-2-yl)piperidin-4-yl]methanol
CID 47002902
Ethyl 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]acetate
CID 2809829
1-Ethyl-4-(5-nitropyridin-2-yl)piperazine
CID 2848980
(2S)-2-fluoro-2-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 129558722

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate (CID 47357980) is methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate is COC(=O)CC1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate?
The InChIKey is OHZCJDZTTBEORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-13(17)8-10-4-6-15(7-5-10)12-3-2-11(9-14-12)16(18)19/h2-3,9-10H,4-8H2,1H3.
What are the key properties of methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate?
methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate has a molecular weight of 279.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]acetate is sourced from PubChem (CID 47357980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).