methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate

C13H17NO3 — CID 103923406

IUPACmethyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate
SMILESC#CCCCNCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C13H17NO3/c1-4-5-6-7-14-9-11-8-12(10(2)17-11)13(15)16-3/h1,8,14H,5-7,9H2,2-3H3
InChIKeyHNHSBKCUMVOKFA-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.88
Rot. Bonds6

About methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate

methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate (PubChem CID 103923406) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate
PubChem CID103923406
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate
SMILESC#CCCCNCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C13H17NO3/c1-4-5-6-7-14-9-11-8-12(10(2)17-11)13(15)16-3/h1,8,14H,5-7,9H2,2-3H3
InChIKeyHNHSBKCUMVOKFA-UHFFFAOYSA-N
XLogP1.88
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.88
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

3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
methyl 5-[[3-(diethylamino)propylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219152
methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate
CID 103923630
methyl 2-methyl-5-[[[(E)-pent-3-enyl]amino]methyl]furan-3-carboxylate
CID 115907444
methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 60752171
methyl 5-[(2,3-dimethylbutylamino)methyl]-2-methylfuran-3-carboxylate
CID 64569272
methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 103923948
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219136
methyl 2-methyl-5-[(2-pyridin-4-ylethylamino)methyl]furan-3-carboxylate
CID 60902691
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate
CID 115924392
methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 103626098

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate (CID 103923406) is methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate is C#CCCCNCc1cc(C(=O)OC)c(C)o1.
What is the InChIKey of methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate?
The InChIKey is HNHSBKCUMVOKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-5-6-7-14-9-11-8-12(10(2)17-11)13(15)16-3/h1,8,14H,5-7,9H2,2-3H3.
What are the key properties of methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate?
methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 103923406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).