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

C13H17NO3 — CID 103923630

IUPACmethyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate
SMILESC#CCCCCNCc1ccc(C(=O)OC)o1
InChIInChI=1S/C13H17NO3/c1-3-4-5-6-9-14-10-11-7-8-12(17-11)13(15)16-2/h1,7-8,14H,4-6,9-10H2,2H3
InChIKeyWJITWKWANDIEGG-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.96
Rot. Bonds7

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

methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate (PubChem CID 103923630) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate
PubChem CID103923630
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate
SMILESC#CCCCCNCc1ccc(C(=O)OC)o1
InChIInChI=1S/C13H17NO3/c1-3-4-5-6-9-14-10-11-7-8-12(17-11)13(15)16-2/h1,7-8,14H,4-6,9-10H2,2H3
InChIKeyWJITWKWANDIEGG-UHFFFAOYSA-N
XLogP1.96
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.96
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-[[4-(2-methoxyethoxy)butylamino]methyl]furan-2-carboxylate
CID 115905245
methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate
CID 115907598
methyl 5-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylate
CID 103920409
methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate
CID 103923406
methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate
CID 114159289
methyl 5-[(2-phenylethylamino)methyl]furan-2-carboxylate
CID 43219084
methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate
CID 43231909
methyl 5-[[3-(furan-2-ylmethoxy)propylamino]methyl]furan-2-carboxylate
CID 43232167
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
methyl 5-[[[(2R)-2-hydroxypropyl]amino]methyl]furan-2-carboxylate
CID 103923855
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate
CID 60661867

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate (CID 103923630) is methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate is C#CCCCCNCc1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate?
The InChIKey is WJITWKWANDIEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-4-5-6-9-14-10-11-7-8-12(17-11)13(15)16-2/h1,7-8,14H,4-6,9-10H2,2H3.
What are the key properties of methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate?
methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 103923630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).