[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

C13H20N2O5 — CID 55998632

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)C2CC2[N+](=O)[O-])C1
InChIInChI=1S/C13H20N2O5/c1-8-3-9(2)6-14(5-8)12(16)7-20-13(17)10-4-11(10)15(18)19/h8-11H,3-7H2,1-2H3
InChIKeyXGHBNUMCSASDMR-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.70
Rot. Bonds4

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (PubChem CID 55998632) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
PubChem CID55998632
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)C2CC2[N+](=O)[O-])C1
InChIInChI=1S/C13H20N2O5/c1-8-3-9(2)6-14(5-8)12(16)7-20-13(17)10-4-11(10)15(18)19/h8-11H,3-7H2,1-2H3
InChIKeyXGHBNUMCSASDMR-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (CID 55998632) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is CC1CC(C)CN(C(=O)COC(=O)C2CC2[N+](=O)[O-])C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The InChIKey is XGHBNUMCSASDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-8-3-9(2)6-14(5-8)12(16)7-20-13(17)10-4-11(10)15(18)19/h8-11H,3-7H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 55998632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).