methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate

C13H21NO5 — CID 103923948

IUPACmethyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOCC(O)CCNCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C13H21NO5/c1-9-12(13(16)18-3)6-11(19-9)7-14-5-4-10(15)8-17-2/h6,10,14-15H,4-5,7-8H2,1-3H3
InChIKeyQMVFTYXIJXKWIG-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.86
Rot. Bonds8

About methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 103923948) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID103923948
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namemethyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOCC(O)CCNCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C13H21NO5/c1-9-12(13(16)18-3)6-11(19-9)7-14-5-4-10(15)8-17-2/h6,10,14-15H,4-5,7-8H2,1-3H3
InChIKeyQMVFTYXIJXKWIG-UHFFFAOYSA-N
XLogP0.86
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate
CID 115924392
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
methyl 2-methyl-5-[[[(E)-pent-3-enyl]amino]methyl]furan-3-carboxylate
CID 115907444
methyl 5-[(2,3-dimethylbutylamino)methyl]-2-methylfuran-3-carboxylate
CID 64569272
methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate
CID 103923406
methyl 5-[[3-(diethylamino)propylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219152
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 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 115278913
methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 60752171
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 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate (CID 103923948) is methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate is COCC(O)CCNCc1cc(C(=O)OC)c(C)o1.
What is the InChIKey of methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is QMVFTYXIJXKWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9-12(13(16)18-3)6-11(19-9)7-14-5-4-10(15)8-17-2/h6,10,14-15H,4-5,7-8H2,1-3H3.
What are the key properties of methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 103923948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).