oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid

C13H17NO7 — CID 45156284

IUPACoxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
SMILESO=C(O)C(=O)O.O=C(O)c1ccc(CN2CCCCC2)o1
InChIInChI=1S/C11H15NO3.C2H2O4/c13-11(14)10-5-4-9(15-10)8-12-6-2-1-3-7-12;3-1(4)2(5)6/h4-5H,1-3,6-8H2,(H,13,14);(H,3,4)(H,5,6)
InChIKeyHXBFLQBWHGYVQS-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.12
Rot. Bonds3

About oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid

oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid (PubChem CID 45156284) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Nameoxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
PubChem CID45156284
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Nameoxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
SMILESO=C(O)C(=O)O.O=C(O)c1ccc(CN2CCCCC2)o1
InChIInChI=1S/C11H15NO3.C2H2O4/c13-11(14)10-5-4-9(15-10)8-12-6-2-1-3-7-12;3-1(4)2(5)6/h4-5H,1-3,6-8H2,(H,13,14);(H,3,4)(H,5,6)
InChIKeyHXBFLQBWHGYVQS-UHFFFAOYSA-N
XLogP1.12
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid
CID 82323103
5-[(3-hydroxypiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 61434674
5-[(4-ethylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 20992392
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid
CID 43581655
N-ethyl-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416150
[5-(azocan-1-ylmethyl)furan-2-yl]methanol
CID 115879764
5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid
CID 123120833
N-(2,6-dichlorophenyl)-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19415907
5-[(4-butan-2-ylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 62772481
N-(2-bromophenyl)-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 35332804
[5-[(4-hydroxypiperidin-1-yl)methyl]furan-2-yl]-piperidin-1-ylmethanone
CID 15675405
4-[[5-(piperidin-1-ylmethyl)furan-2-carbonyl]amino]butanoyl chloride
CID 19415966

Frequently Asked Questions

What is the IUPAC name of oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid?
The IUPAC name of oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid (CID 45156284) is oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid?
The canonical SMILES for oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid is O=C(O)C(=O)O.O=C(O)c1ccc(CN2CCCCC2)o1.
What is the InChIKey of oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid?
The InChIKey is HXBFLQBWHGYVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.C2H2O4/c13-11(14)10-5-4-9(15-10)8-12-6-2-1-3-7-12;3-1(4)2(5)6/h4-5H,1-3,6-8H2,(H,13,14);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid?
oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid has a molecular weight of 299.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 45156284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).