3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid

C13H18N2O5 — CID 62218057

IUPAC3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C13H18N2O5/c16-13(17)4-1-10-5-7-14(8-6-10)9-11-2-3-12(20-11)15(18)19/h2-3,10H,1,4-9H2,(H,16,17)
InChIKeyINNLTFWIVLGHEX-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.26
Rot. Bonds6

About 3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid

3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid (PubChem CID 62218057) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid
PubChem CID62218057
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C13H18N2O5/c16-13(17)4-1-10-5-7-14(8-6-10)9-11-2-3-12(20-11)15(18)19/h2-3,10H,1,4-9H2,(H,16,17)
InChIKeyINNLTFWIVLGHEX-UHFFFAOYSA-N
XLogP2.26
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.26
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'}

Analyze 3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 62218058
1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63031711
ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate
CID 791307
1-[(5-nitrofuran-2-yl)methyl]piperazine
CID 43143138
1-[(5-nitrofuran-2-yl)methyl]azetidin-3-ol
CID 63282386
2-methyl-2-[1-[(5-nitrofuran-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83200227
1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 63936391
1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
CID 54927681
1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 127041155
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691
3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid
CID 63137556
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid
CID 65477435

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid (CID 62218057) is 3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(Cc2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of 3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid?
The InChIKey is INNLTFWIVLGHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c16-13(17)4-1-10-5-7-14(8-6-10)9-11-2-3-12(20-11)15(18)19/h2-3,10H,1,4-9H2,(H,16,17).
What are the key properties of 3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid?
3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62218057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).