ethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H19F2NO5 — CID 10567627

IUPACethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(F)(F)C(NC(=O)OC(C)(C)C)c1ccoc1
InChIInChI=1S/C14H19F2NO5/c1-5-21-11(18)14(15,16)10(9-6-7-20-8-9)17-12(19)22-13(2,3)4/h6-8,10H,5H2,1-4H3,(H,17,19)
InChIKeyLQJGVTQAXWEVSU-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.04
Rot. Bonds5

About ethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10567627) has the molecular formula C14H19F2NO5 and a molecular weight of 319.30 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10567627
Molecular FormulaC14H19F2NO5
Molecular Weight319.30 g/mol
Exact Mass319.12
IUPAC Nameethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(F)(F)C(NC(=O)OC(C)(C)C)c1ccoc1
InChIInChI=1S/C14H19F2NO5/c1-5-21-11(18)14(15,16)10(9-6-7-20-8-9)17-12(19)22-13(2,3)4/h6-8,10H,5H2,1-4H3,(H,17,19)
InChIKeyLQJGVTQAXWEVSU-UHFFFAOYSA-N
XLogP3.04
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10567627) is ethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(F)(F)C(NC(=O)OC(C)(C)C)c1ccoc1.
What is the InChIKey of ethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LQJGVTQAXWEVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO5/c1-5-21-11(18)14(15,16)10(9-6-7-20-8-9)17-12(19)22-13(2,3)4/h6-8,10H,5H2,1-4H3,(H,17,19).
What are the key properties of ethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 319.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(furan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10567627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).