2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid

C11H13NO3 — CID 103265984

IUPAC2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid
SMILESC#CCC(C)NCc1occc1C(=O)O
InChIInChI=1S/C11H13NO3/c1-3-4-8(2)12-7-10-9(11(13)14)5-6-15-10/h1,5-6,8,12H,4,7H2,2H3,(H,13,14)
InChIKeyGRMWJUJLOVZNME-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.48
Rot. Bonds5

About 2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid

2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid (PubChem CID 103265984) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid
PubChem CID103265984
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid
SMILESC#CCC(C)NCc1occc1C(=O)O
InChIInChI=1S/C11H13NO3/c1-3-4-8(2)12-7-10-9(11(13)14)5-6-15-10/h1,5-6,8,12H,4,7H2,2H3,(H,13,14)
InChIKeyGRMWJUJLOVZNME-UHFFFAOYSA-N
XLogP1.48
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.48
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

2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103247314
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103265787
2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid
CID 103262470
2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103243030
2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103237953
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257184
2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid
CID 103249719
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257628
2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103253458
2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 103243980
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259172
2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 103233958

Frequently Asked Questions

What is the IUPAC name of 2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid (CID 103265984) is 2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid is C#CCC(C)NCc1occc1C(=O)O.
What is the InChIKey of 2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid?
The InChIKey is GRMWJUJLOVZNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-4-8(2)12-7-10-9(11(13)14)5-6-15-10/h1,5-6,8,12H,4,7H2,2H3,(H,13,14).
What are the key properties of 2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid?
2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103265984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).