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

C14H19NO3 — CID 114159289

IUPACmethyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate
SMILESC#CCCCCNC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C14H19NO3/c1-4-5-6-7-10-15-11(2)12-8-9-13(18-12)14(16)17-3/h1,8-9,11,15H,5-7,10H2,2-3H3
InChIKeyHGHRWYYWBUSCBV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.52
Rot. Bonds7

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

methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate (PubChem CID 114159289) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate
PubChem CID114159289
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate
SMILESC#CCCCCNC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C14H19NO3/c1-4-5-6-7-10-15-11(2)12-8-9-13(18-12)14(16)17-3/h1,8-9,11,15H,5-7,10H2,2-3H3
InChIKeyHGHRWYYWBUSCBV-UHFFFAOYSA-N
XLogP2.52
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.52
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'}

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Related Compounds

methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate
CID 103251131
methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate
CID 103244793
methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate
CID 103235987
methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate
CID 103261934
methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate
CID 103923630
methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate
CID 103245031
methyl 5-[1-(2-ethoxyethylamino)ethyl]furan-2-carboxylate
CID 103230134
methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate
CID 103266742
methyl 5-[1-[[3-(ethylamino)-3-oxopropyl]amino]ethyl]furan-2-carboxylate
CID 103263193
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate (CID 114159289) is methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate is C#CCCCCNC(C)c1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate?
The InChIKey is HGHRWYYWBUSCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-5-6-7-10-15-11(2)12-8-9-13(18-12)14(16)17-3/h1,8-9,11,15H,5-7,10H2,2-3H3.
What are the key properties of methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate?
methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 114159289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).