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

C11H15NO9 — CID 145497908

IUPACethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)OC1=C(O)C([C@@H](O)CO)OC1=O
InChIInChI=1S/C11H15NO9/c1-2-19-6(15)3-12-11(18)21-9-7(16)8(5(14)4-13)20-10(9)17/h5,8,13-14,16H,2-4H2,1H3,(H,12,18)/t5-,8?/m0/s1
InChIKeyBTNBMFJWZXQQNK-NTFOPCPOSA-N
MW305.24 g/mol
LogP-1.68
Rot. Bonds6

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

ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate (PubChem CID 145497908) has the molecular formula C11H15NO9 and a molecular weight of 305.24 g/mol. Its IUPAC name is ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate
PubChem CID145497908
Molecular FormulaC11H15NO9
Molecular Weight305.24 g/mol
Exact Mass305.07
IUPAC Nameethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)OC1=C(O)C([C@@H](O)CO)OC1=O
InChIInChI=1S/C11H15NO9/c1-2-19-6(15)3-12-11(18)21-9-7(16)8(5(14)4-13)20-10(9)17/h5,8,13-14,16H,2-4H2,1H3,(H,12,18)/t5-,8?/m0/s1
InChIKeyBTNBMFJWZXQQNK-NTFOPCPOSA-N
XLogP-1.68
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 5-1.68
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-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate (CID 145497908) is ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate is CCOC(=O)CNC(=O)OC1=C(O)C([C@@H](O)CO)OC1=O.
What is the InChIKey of ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate?
The InChIKey is BTNBMFJWZXQQNK-NTFOPCPOSA-N. The full InChI is InChI=1S/C11H15NO9/c1-2-19-6(15)3-12-11(18)21-9-7(16)8(5(14)4-13)20-10(9)17/h5,8,13-14,16H,2-4H2,1H3,(H,12,18)/t5-,8?/m0/s1.
What are the key properties of ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate?
ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate has a molecular weight of 305.24 g/mol, XLogP of -1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]acetate is sourced from PubChem (CID 145497908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).