methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate

C13H16N2O4 — CID 108757238

IUPACmethyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)CC(C)C)c1C#N
InChIInChI=1S/C13H16N2O4/c1-7(2)5-10(16)15-12-9(6-14)11(8(3)19-12)13(17)18-4/h7H,5H2,1-4H3,(H,15,16)
InChIKeyDZIWCTSGHKLOAG-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.23
Rot. Bonds4

About methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate

methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate (PubChem CID 108757238) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate
PubChem CID108757238
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)CC(C)C)c1C#N
InChIInChI=1S/C13H16N2O4/c1-7(2)5-10(16)15-12-9(6-14)11(8(3)19-12)13(17)18-4/h7H,5H2,1-4H3,(H,15,16)
InChIKeyDZIWCTSGHKLOAG-UHFFFAOYSA-N
XLogP2.23
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate with MolForge

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Related Compounds

methyl 5-acetamido-4-cyano-2-methylfuran-3-carboxylate
CID 108733946
methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate
CID 108733953
methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate
CID 108733987
methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate
CID 108757360
methyl 5-[3-(2-chlorophenoxy)propanoylamino]-4-cyano-2-methylfuran-3-carboxylate
CID 108802316
methyl 5-[(2-chlorobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757254
methyl 4-cyano-5-[(2-fluorobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108757235
N-(4-acetyl-3-cyano-5-methylfuran-2-yl)butanamide
CID 108740356
methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108757311
methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108733900
methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate
CID 108733889
methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757356

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate?
The IUPAC name of methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate (CID 108757238) is methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate?
The canonical SMILES for methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)CC(C)C)c1C#N.
What is the InChIKey of methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate?
The InChIKey is DZIWCTSGHKLOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7(2)5-10(16)15-12-9(6-14)11(8(3)19-12)13(17)18-4/h7H,5H2,1-4H3,(H,15,16).
What are the key properties of methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate?
methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate is sourced from PubChem (CID 108757238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).