[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C13H16N2O6 — CID 2351999

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C13H16N2O6/c1-9-4-6-14(7-5-9)11(16)8-20-13(17)10-2-3-12(21-10)15(18)19/h2-3,9H,4-8H2,1H3
InChIKeyQHDVTCHTZBSLBM-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.60
Rot. Bonds4

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2351999) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2351999
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C13H16N2O6/c1-9-4-6-14(7-5-9)11(16)8-20-13(17)10-2-3-12(21-10)15(18)19/h2-3,9H,4-8H2,1H3
InChIKeyQHDVTCHTZBSLBM-UHFFFAOYSA-N
XLogP1.60
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.60
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2351999) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate is CC1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is QHDVTCHTZBSLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-9-4-6-14(7-5-9)11(16)8-20-13(17)10-2-3-12(21-10)15(18)19/h2-3,9H,4-8H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2351999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).