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

C10H13NO3 — CID 103264913

IUPAC3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid
SMILESC=CC(C)NCc1ccoc1C(=O)O
InChIInChI=1S/C10H13NO3/c1-3-7(2)11-6-8-4-5-14-9(8)10(12)13/h3-5,7,11H,1,6H2,2H3,(H,12,13)
InChIKeyLQELYBRJKPDQNQ-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.64
Rot. Bonds5

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

3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 103264913) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid
PubChem CID103264913
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid
SMILESC=CC(C)NCc1ccoc1C(=O)O
InChIInChI=1S/C10H13NO3/c1-3-7(2)11-6-8-4-5-14-9(8)10(12)13/h3-5,7,11H,1,6H2,2H3,(H,12,13)
InChIKeyLQELYBRJKPDQNQ-UHFFFAOYSA-N
XLogP1.64
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103230406
3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103238278
3-[(2-methylpentan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103244149
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230
3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103244049
3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265840
3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 103245714
2-[(but-3-en-2-ylamino)methyl]benzoic acid
CID 103264945
3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103248056
3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 106162250
3-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 103258080
3-[(1-cyclohexylpropylamino)methyl]furan-2-carboxylic acid
CID 103249972

Frequently Asked Questions

What is the IUPAC name of 3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid (CID 103264913) is 3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid is C=CC(C)NCc1ccoc1C(=O)O.
What is the InChIKey of 3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is LQELYBRJKPDQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-7(2)11-6-8-4-5-14-9(8)10(12)13/h3-5,7,11H,1,6H2,2H3,(H,12,13).
What are the key properties of 3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid?
3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103264913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).