3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid

C12H16N2O5 — CID 63137556

IUPAC3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C12H16N2O5/c1-12(11(15)16)5-2-6-13(8-12)7-9-3-4-10(19-9)14(17)18/h3-4H,2,5-8H2,1H3,(H,15,16)
InChIKeyBGVXZASQBDVOBV-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.87
Rot. Bonds4

About 3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid

3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 63137556) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID63137556
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C12H16N2O5/c1-12(11(15)16)5-2-6-13(8-12)7-9-3-4-10(19-9)14(17)18/h3-4H,2,5-8H2,1H3,(H,15,16)
InChIKeyBGVXZASQBDVOBV-UHFFFAOYSA-N
XLogP1.87
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid (CID 63137556) is 3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(Cc2ccc([N+](=O)[O-])o2)C1.
What is the InChIKey of 3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is BGVXZASQBDVOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-12(11(15)16)5-2-6-13(8-12)7-9-3-4-10(19-9)14(17)18/h3-4H,2,5-8H2,1H3,(H,15,16).
What are the key properties of 3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid?
3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63137556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).