methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate

C10H14N2O4 — CID 104586651

IUPACmethyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC(C)C(N)=O)c1
InChIInChI=1S/C10H14N2O4/c1-6(9(11)13)12-4-8-3-7(5-16-8)10(14)15-2/h3,5-6,12H,4H2,1-2H3,(H2,11,13)
InChIKeyXUFSCEGRJXFXNJ-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.03
Rot. Bonds5

About methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate

methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate (PubChem CID 104586651) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate
PubChem CID104586651
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namemethyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC(C)C(N)=O)c1
InChIInChI=1S/C10H14N2O4/c1-6(9(11)13)12-4-8-3-7(5-16-8)10(14)15-2/h3,5-6,12H,4H2,1-2H3,(H2,11,13)
InChIKeyXUFSCEGRJXFXNJ-UHFFFAOYSA-N
XLogP0.03
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(6-methylheptan-2-ylamino)methyl]furan-3-carboxylate
CID 104585846
methyl 5-ethylfuran-3-carboxylate
CID 23661323
methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate
CID 104586512
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-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]furan-3-carboxylate
CID 104586361
methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate
CID 113429184
methyl 5-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 115616209
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
methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 104586048

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate (CID 104586651) is methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate is COC(=O)c1coc(CNC(C)C(N)=O)c1.
What is the InChIKey of methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate?
The InChIKey is XUFSCEGRJXFXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6(9(11)13)12-4-8-3-7(5-16-8)10(14)15-2/h3,5-6,12H,4H2,1-2H3,(H2,11,13).
What are the key properties of methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate?
methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 104586651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).