ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate

C8H11NO4 — CID 15721679

IUPACethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate
SMILESCCOC(=O)C1=C(N)C(C)OC1=O
InChIInChI=1S/C8H11NO4/c1-3-12-7(10)5-6(9)4(2)13-8(5)11/h4H,3,9H2,1-2H3
InChIKeyLOXBPFBFHYIJBT-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.29
Rot. Bonds2

About ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate

ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate (PubChem CID 15721679) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate
PubChem CID15721679
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Nameethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate
SMILESCCOC(=O)C1=C(N)C(C)OC1=O
InChIInChI=1S/C8H11NO4/c1-3-12-7(10)5-6(9)4(2)13-8(5)11/h4H,3,9H2,1-2H3
InChIKeyLOXBPFBFHYIJBT-UHFFFAOYSA-N
XLogP-0.29
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-4,5-dioxofuran-3-carboxylate
CID 116851671
ethyl (5R)-4-amino-5-methyl-2,5-dihydrofuran-3-carboxylate
CID 86336109
ethyl 2-methyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
CID 70918238
ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate
CID 116851673
ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 67159177
tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658179
(2,5-dimethyl-4-oxofuran-3-yl) ethyl carbonate
CID 14297379
CID 135044119
CID 135044119
diethyl 2,3-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
CID 12025309
ethyl 2-(3-methyloxiran-2-ylidene)acetate
CID 141372783
ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate
CID 134105193
ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
CID 135069663

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate (CID 15721679) is ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate is CCOC(=O)C1=C(N)C(C)OC1=O.
What is the InChIKey of ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate?
The InChIKey is LOXBPFBFHYIJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-3-12-7(10)5-6(9)4(2)13-8(5)11/h4H,3,9H2,1-2H3.
What are the key properties of ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate?
ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate has a molecular weight of 185.18 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 15721679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).