[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

C13H20N2O5 — CID 55728723

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCC1CCCC(C)N1C(=O)COC(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5/c1-8-4-3-5-9(2)14(8)12(16)7-20-13(17)10-6-11(10)15(18)19/h8-11H,3-7H2,1-2H3
InChIKeyNDTSALIJGLAHIT-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.98
Rot. Bonds4

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (PubChem CID 55728723) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
PubChem CID55728723
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCC1CCCC(C)N1C(=O)COC(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5/c1-8-4-3-5-9(2)14(8)12(16)7-20-13(17)10-6-11(10)15(18)19/h8-11H,3-7H2,1-2H3
InChIKeyNDTSALIJGLAHIT-UHFFFAOYSA-N
XLogP0.98
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.98
H-Bond Donors ≤ 50
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-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (CID 55728723) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is CC1CCCC(C)N1C(=O)COC(=O)C1CC1[N+](=O)[O-].
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The InChIKey is NDTSALIJGLAHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-8-4-3-5-9(2)14(8)12(16)7-20-13(17)10-6-11(10)15(18)19/h8-11H,3-7H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 55728723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).