methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate

C12H19NO4S — CID 104586512

IUPACmethyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC(C)CCS(C)=O)c1
InChIInChI=1S/C12H19NO4S/c1-9(4-5-18(3)15)13-7-11-6-10(8-17-11)12(14)16-2/h6,8-9,13H,4-5,7H2,1-3H3
InChIKeyABZDYYKOHDWSJD-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.31
Rot. Bonds7

About methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate

methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate (PubChem CID 104586512) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate
PubChem CID104586512
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Namemethyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC(C)CCS(C)=O)c1
InChIInChI=1S/C12H19NO4S/c1-9(4-5-18(3)15)13-7-11-6-10(8-17-11)12(14)16-2/h6,8-9,13H,4-5,7H2,1-3H3
InChIKeyABZDYYKOHDWSJD-UHFFFAOYSA-N
XLogP1.31
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(6-methylheptan-2-ylamino)methyl]furan-3-carboxylate
CID 104585846
methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate
CID 115908205
methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate
CID 104586651
methyl 5-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]furan-3-carboxylate
CID 104586361
methyl 5-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 115616209
methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 104586048
methyl 5-ethylfuran-3-carboxylate
CID 23661323
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate
CID 114987217
methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate
CID 104586610
methyl 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylate
CID 104609167
methyl 5-(chloromethyl)furan-3-carboxylate
CID 47002840
methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate
CID 104586138

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate (CID 104586512) is methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNC(C)CCS(C)=O)c1.
What is the InChIKey of methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate?
The InChIKey is ABZDYYKOHDWSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-9(4-5-18(3)15)13-7-11-6-10(8-17-11)12(14)16-2/h6,8-9,13H,4-5,7H2,1-3H3.
What are the key properties of methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate?
methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate has a molecular weight of 273.35 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104586512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).