ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate

C12H17NO9 — CID 54741801

IUPACethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)OC1=C(O)C(C(O)CO)OC1=O
InChIInChI=1S/C12H17NO9/c1-3-20-10(17)5(2)13-12(19)22-9-7(16)8(6(15)4-14)21-11(9)18/h5-6,8,14-16H,3-4H2,1-2H3,(H,13,19)
InChIKeyVQBXJOVGWKCQHT-UHFFFAOYSA-N
MW319.27 g/mol
LogP-1.29
Rot. Bonds6

About ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate

ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate (PubChem CID 54741801) has the molecular formula C12H17NO9 and a molecular weight of 319.27 g/mol. Its IUPAC name is ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate
PubChem CID54741801
Molecular FormulaC12H17NO9
Molecular Weight319.27 g/mol
Exact Mass319.09
IUPAC Nameethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)OC1=C(O)C(C(O)CO)OC1=O
InChIInChI=1S/C12H17NO9/c1-3-20-10(17)5(2)13-12(19)22-9-7(16)8(6(15)4-14)21-11(9)18/h5-6,8,14-16H,3-4H2,1-2H3,(H,13,19)
InChIKeyVQBXJOVGWKCQHT-UHFFFAOYSA-N
XLogP-1.29
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate?
The IUPAC name of ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate (CID 54741801) is ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate is CCOC(=O)C(C)NC(=O)OC1=C(O)C(C(O)CO)OC1=O.
What is the InChIKey of ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate?
The InChIKey is VQBXJOVGWKCQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO9/c1-3-20-10(17)5(2)13-12(19)22-9-7(16)8(6(15)4-14)21-11(9)18/h5-6,8,14-16H,3-4H2,1-2H3,(H,13,19).
What are the key properties of ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate?
ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate has a molecular weight of 319.27 g/mol, XLogP of -1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate is sourced from PubChem (CID 54741801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).