2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid

C14H20N2O5 — CID 83200227

IUPAC2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(Cc2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C14H20N2O5/c1-14(2,13(17)18)10-4-3-7-15(8-10)9-11-5-6-12(21-11)16(19)20/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyZJYBIMUZYVEVBI-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.51
Rot. Bonds5

About 2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid

2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid (PubChem CID 83200227) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid
PubChem CID83200227
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(Cc2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C14H20N2O5/c1-14(2,13(17)18)10-4-3-7-15(8-10)9-11-5-6-12(21-11)16(19)20/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyZJYBIMUZYVEVBI-UHFFFAOYSA-N
XLogP2.51
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.51
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 2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid (CID 83200227) is 2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(Cc2ccc([N+](=O)[O-])o2)C1.
What is the InChIKey of 2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid?
The InChIKey is ZJYBIMUZYVEVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-14(2,13(17)18)10-4-3-7-15(8-10)9-11-5-6-12(21-11)16(19)20/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid?
2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83200227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).