diethyl 2-amino-2-(furan-2-carbonyl)propanedioate

C12H15NO6 — CID 174833860

IUPACdiethyl 2-amino-2-(furan-2-carbonyl)propanedioate
SMILESCCOC(=O)C(N)(C(=O)OCC)C(=O)c1ccco1
InChIInChI=1S/C12H15NO6/c1-3-17-10(15)12(13,11(16)18-4-2)9(14)8-6-5-7-19-8/h5-7H,3-4,13H2,1-2H3
InChIKeyLJOVEMCDAOXXPB-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.29
Rot. Bonds6

About diethyl 2-amino-2-(furan-2-carbonyl)propanedioate

diethyl 2-amino-2-(furan-2-carbonyl)propanedioate (PubChem CID 174833860) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is diethyl 2-amino-2-(furan-2-carbonyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-amino-2-(furan-2-carbonyl)propanedioate
PubChem CID174833860
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namediethyl 2-amino-2-(furan-2-carbonyl)propanedioate
SMILESCCOC(=O)C(N)(C(=O)OCC)C(=O)c1ccco1
InChIInChI=1S/C12H15NO6/c1-3-17-10(15)12(13,11(16)18-4-2)9(14)8-6-5-7-19-8/h5-7H,3-4,13H2,1-2H3
InChIKeyLJOVEMCDAOXXPB-UHFFFAOYSA-N
XLogP0.29
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate
CID 14249560
ethyl 2-azido-3-(furan-2-yl)-2-methyl-3-oxopropanoate
CID 135063947
ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate
CID 159262713
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
diethyl 2-(furan-2-yl)-2-hydroxypropanedioate
CID 12836548
sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
CID 175451832
ethyl 2-(furan-2-carbonyl)-3-oxobutanoate
CID 2759235
ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate
CID 134968543
1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate
CID 102597746
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
ethyl (2R)-2-(furan-2-carbonylamino)-2-naphthalen-2-ylpropanoate
CID 66813687
diethyl 2-(furan-2-ylmethyl)-2-propylpropanedioate
CID 103972824

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-2-(furan-2-carbonyl)propanedioate?
The IUPAC name of diethyl 2-amino-2-(furan-2-carbonyl)propanedioate (CID 174833860) is diethyl 2-amino-2-(furan-2-carbonyl)propanedioate.
What is the SMILES notation for diethyl 2-amino-2-(furan-2-carbonyl)propanedioate?
The canonical SMILES for diethyl 2-amino-2-(furan-2-carbonyl)propanedioate is CCOC(=O)C(N)(C(=O)OCC)C(=O)c1ccco1.
What is the InChIKey of diethyl 2-amino-2-(furan-2-carbonyl)propanedioate?
The InChIKey is LJOVEMCDAOXXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-3-17-10(15)12(13,11(16)18-4-2)9(14)8-6-5-7-19-8/h5-7H,3-4,13H2,1-2H3.
What are the key properties of diethyl 2-amino-2-(furan-2-carbonyl)propanedioate?
diethyl 2-amino-2-(furan-2-carbonyl)propanedioate has a molecular weight of 269.25 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-2-(furan-2-carbonyl)propanedioate is sourced from PubChem (CID 174833860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).