5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid

C10H11NO3 — CID 114414880

IUPAC5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
SMILESC#CC(C)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C10H11NO3/c1-3-7(2)11-6-8-4-5-9(14-8)10(12)13/h1,4-5,7,11H,6H2,2H3,(H,12,13)
InChIKeyVUBPHHWQCSJYDL-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.09
Rot. Bonds4

About 5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid

5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 114414880) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
PubChem CID114414880
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
SMILESC#CC(C)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C10H11NO3/c1-3-7(2)11-6-8-4-5-9(14-8)10(12)13/h1,4-5,7,11H,6H2,2H3,(H,12,13)
InChIKeyVUBPHHWQCSJYDL-UHFFFAOYSA-N
XLogP1.09
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 81383105
5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid
CID 63316509
5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63316735
5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid
CID 113406745
5-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]furan-2-carboxylic acid
CID 81404845
5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid
CID 63317201
5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 63317250
5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63317147
5-[(1-morpholin-4-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 63317091
5-[(2-methoxypropylamino)methyl]furan-2-carboxylic acid
CID 102696456
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid
CID 63316777

Frequently Asked Questions

What is the IUPAC name of 5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid (CID 114414880) is 5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid is C#CC(C)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is VUBPHHWQCSJYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-3-7(2)11-6-8-4-5-9(14-8)10(12)13/h1,4-5,7,11H,6H2,2H3,(H,12,13).
What are the key properties of 5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid?
5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 193.20 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 114414880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).