methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate

C13H21NO4 — CID 111488799

IUPACmethyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CN(C)CCC(C)O)cc1C
InChIInChI=1S/C13H21NO4/c1-9-7-11(18-12(9)13(16)17-4)8-14(3)6-5-10(2)15/h7,10,15H,5-6,8H2,1-4H3
InChIKeyCPPWZQXNSBVORS-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.58
Rot. Bonds6

About methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate

methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate (PubChem CID 111488799) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate
PubChem CID111488799
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CN(C)CCC(C)O)cc1C
InChIInChI=1S/C13H21NO4/c1-9-7-11(18-12(9)13(16)17-4)8-14(3)6-5-10(2)15/h7,10,15H,5-6,8H2,1-4H3
InChIKeyCPPWZQXNSBVORS-UHFFFAOYSA-N
XLogP1.58
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[[methyl(3-methylbutyl)amino]methyl]furan-2-carbohydrazide
CID 63579656
5-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylfuran-2-carbohydrazide
CID 55214220
methyl 5-[[ethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate
CID 60762881
methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate
CID 107485669
methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate
CID 111859973
methyl 3-methyl-5-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]furan-2-carboxylate
CID 79118658
methyl 5-[(1R)-1-chloroethyl]-3-methylfuran-2-carboxylate
CID 96581725
methyl 3-methyl-5-[[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]methyl]furan-2-carboxylate
CID 33196612
methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
CID 113254568
5-[[2-cyanoethyl(methyl)amino]methyl]-3-methylfuran-2-carbohydrazide
CID 63570130
3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid
CID 61451391
2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid
CID 105352993

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate (CID 111488799) is methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(CN(C)CCC(C)O)cc1C.
What is the InChIKey of methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate?
The InChIKey is CPPWZQXNSBVORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9-7-11(18-12(9)13(16)17-4)8-14(3)6-5-10(2)15/h7,10,15H,5-6,8H2,1-4H3.
What are the key properties of methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate?
methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 111488799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).