5-(octan-2-ylamino)furan-2-carboxylic acid

C13H21NO3 — CID 62206373

IUPAC5-(octan-2-ylamino)furan-2-carboxylic acid
SMILESCCCCCCC(C)Nc1ccc(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-3-4-5-6-7-10(2)14-12-9-8-11(17-12)13(15)16/h8-10,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyYAMFLSPHBNCCNR-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.75
Rot. Bonds8

About 5-(octan-2-ylamino)furan-2-carboxylic acid

5-(octan-2-ylamino)furan-2-carboxylic acid (PubChem CID 62206373) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 5-(octan-2-ylamino)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(octan-2-ylamino)furan-2-carboxylic acid
PubChem CID62206373
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name5-(octan-2-ylamino)furan-2-carboxylic acid
SMILESCCCCCCC(C)Nc1ccc(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-3-4-5-6-7-10(2)14-12-9-8-11(17-12)13(15)16/h8-10,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyYAMFLSPHBNCCNR-UHFFFAOYSA-N
XLogP3.75
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid
CID 62205856
5-(4-hydroxybutan-2-ylamino)furan-2-carboxylic acid
CID 83176620
5-(4-methylpentan-2-ylamino)furan-2-carboxylic acid
CID 62204950
5-(1-hydroxyheptyl)furan-2-carboxylic acid
CID 12718415
5-(1-ethoxypropan-2-ylamino)furan-2-carboxylic acid
CID 62205149
5-[1-(4-fluorophenyl)propan-2-ylamino]furan-2-carboxylic acid
CID 63008488
5-(3-oxononanoylamino)furan-2-carboxylic acid
CID 23032339
5-[(1-hydroxy-4-methylpentan-3-yl)amino]furan-2-carboxylic acid
CID 106350355
2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
CID 20536551
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878
butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol
CID 175002888
5-pentadecylfuran-2-carboxylic acid
CID 177129672

Frequently Asked Questions

What is the IUPAC name of 5-(octan-2-ylamino)furan-2-carboxylic acid?
The IUPAC name of 5-(octan-2-ylamino)furan-2-carboxylic acid (CID 62206373) is 5-(octan-2-ylamino)furan-2-carboxylic acid.
What is the SMILES notation for 5-(octan-2-ylamino)furan-2-carboxylic acid?
The canonical SMILES for 5-(octan-2-ylamino)furan-2-carboxylic acid is CCCCCCC(C)Nc1ccc(C(=O)O)o1.
What is the InChIKey of 5-(octan-2-ylamino)furan-2-carboxylic acid?
The InChIKey is YAMFLSPHBNCCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-4-5-6-7-10(2)14-12-9-8-11(17-12)13(15)16/h8-10,14H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 5-(octan-2-ylamino)furan-2-carboxylic acid?
5-(octan-2-ylamino)furan-2-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(octan-2-ylamino)furan-2-carboxylic acid is sourced from PubChem (CID 62206373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).