methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate

C12H15NO3 — CID 103251131

IUPACmethyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate
SMILESC#CCCNC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C12H15NO3/c1-4-5-8-13-9(2)10-6-7-11(16-10)12(14)15-3/h1,6-7,9,13H,5,8H2,2-3H3
InChIKeySQKJCTJGWFGFEE-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.74
Rot. Bonds5

About methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate

methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate (PubChem CID 103251131) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate
PubChem CID103251131
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate
SMILESC#CCCNC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C12H15NO3/c1-4-5-8-13-9(2)10-6-7-11(16-10)12(14)15-3/h1,6-7,9,13H,5,8H2,2-3H3
InChIKeySQKJCTJGWFGFEE-UHFFFAOYSA-N
XLogP1.74
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate
CID 114159289
methyl 5-[1-(2-ethoxyethylamino)ethyl]furan-2-carboxylate
CID 103230134
methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate
CID 103235987
methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate
CID 103266742
methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate
CID 103244793
methyl 5-[1-[[3-(ethylamino)-3-oxopropyl]amino]ethyl]furan-2-carboxylate
CID 103263193
methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate
CID 103261934
methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate
CID 103260398
methyl 5-[1-[[3-oxo-3-(propylamino)propyl]amino]ethyl]furan-2-carboxylate
CID 103246824
methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate
CID 106231812
methyl 5-[1-(4-but-3-ynylpiperazin-1-yl)ethyl]furan-2-carboxylate
CID 75445710
N-[1-(5-bromofuran-2-yl)ethyl]but-3-yn-1-amine
CID 104653023

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate (CID 103251131) is methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate is C#CCCNC(C)c1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate?
The InChIKey is SQKJCTJGWFGFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-4-5-8-13-9(2)10-6-7-11(16-10)12(14)15-3/h1,6-7,9,13H,5,8H2,2-3H3.
What are the key properties of methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate?
methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 103251131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).