1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate

C14H15NO6 — CID 102597746

IUPAC1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC#N)(CC(=O)c1ccco1)C(=O)OC
InChIInChI=1S/C14H15NO6/c1-3-20-13(18)14(6-7-15,12(17)19-2)9-10(16)11-5-4-8-21-11/h4-5,8H,3,6,9H2,1-2H3
InChIKeyVNDVAKQBGOBASC-UHFFFAOYSA-N
MW293.27 g/mol
LogP1.49
Rot. Bonds7

About 1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate

1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate (PubChem CID 102597746) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate
PubChem CID102597746
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC#N)(CC(=O)c1ccco1)C(=O)OC
InChIInChI=1S/C14H15NO6/c1-3-20-13(18)14(6-7-15,12(17)19-2)9-10(16)11-5-4-8-21-11/h4-5,8H,3,6,9H2,1-2H3
InChIKeyVNDVAKQBGOBASC-UHFFFAOYSA-N
XLogP1.49
TPSA106.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate with MolForge

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Related Compounds

sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
CID 175451832
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate
CID 14249560
ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate
CID 117049503
diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate
CID 11731972
methyl 3-cyano-2-hydroxy-2-phenylpropanoate
CID 131858436
methyl 2-ethyl-4-(furan-2-yl)-4-oxobutanoate
CID 15759449
diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
CID 54438257
diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 102193464
1-(furan-2-yl)-4-methoxy-4-methylpentane-1,3-dione
CID 165483416
ethyl (Z)-2-cyano-3-(furan-2-carbonylamino)prop-2-enoate
CID 2942084

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate (CID 102597746) is 1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate is CCOC(=O)C(CC#N)(CC(=O)c1ccco1)C(=O)OC.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate?
The InChIKey is VNDVAKQBGOBASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-3-20-13(18)14(6-7-15,12(17)19-2)9-10(16)11-5-4-8-21-11/h4-5,8H,3,6,9H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate?
1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate has a molecular weight of 293.27 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 102597746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).