methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate

C12H18N2O4 — CID 113429184

IUPACmethyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC(C)(C)CC(N)=O)c1
InChIInChI=1S/C12H18N2O4/c1-12(2,5-10(13)15)14-6-9-4-8(7-18-9)11(16)17-3/h4,7,14H,5-6H2,1-3H3,(H2,13,15)
InChIKeyQLFPRJMSUUBGBB-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.81
Rot. Bonds6

About methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate

methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate (PubChem CID 113429184) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate
PubChem CID113429184
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC(C)(C)CC(N)=O)c1
InChIInChI=1S/C12H18N2O4/c1-12(2,5-10(13)15)14-6-9-4-8(7-18-9)11(16)17-3/h4,7,14H,5-6H2,1-3H3,(H2,13,15)
InChIKeyQLFPRJMSUUBGBB-UHFFFAOYSA-N
XLogP0.81
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylate
CID 104586324
methyl 5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]furan-3-carboxylate
CID 115609386
methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate
CID 112688499
methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate
CID 104586651
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
methyl 5-ethylfuran-3-carboxylate
CID 23661323
methyl 5-(chloromethyl)furan-3-carboxylate
CID 47002840
methyl 5-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-3-carboxylate
CID 104585806
methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate
CID 107644134
methyl 5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]furan-3-carboxylate
CID 104586323
methyl 5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]furan-3-carboxylate
CID 113434214
methyl 5-[(2-cyclopropylethylamino)methyl]furan-3-carboxylate
CID 104586453

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate (CID 113429184) is methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate is COC(=O)c1coc(CNC(C)(C)CC(N)=O)c1.
What is the InChIKey of methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate?
The InChIKey is QLFPRJMSUUBGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,5-10(13)15)14-6-9-4-8(7-18-9)11(16)17-3/h4,7,14H,5-6H2,1-3H3,(H2,13,15).
What are the key properties of methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate?
methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 113429184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).