ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate

C12H20FNO4 — CID 141315047

IUPACethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
SMILESCCOC(=O)C/C(F)=C\CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-5-17-10(15)8-9(13)6-7-14-11(16)18-12(2,3)4/h6H,5,7-8H2,1-4H3,(H,14,16)/b9-6+
InChIKeyFGPLLMZALYHQOV-RMKNXTFCSA-N
MW261.29 g/mol
LogP2.32
Rot. Bonds5

About ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate

ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate (PubChem CID 141315047) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
PubChem CID141315047
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Nameethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
SMILESCCOC(=O)C/C(F)=C\CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-5-17-10(15)8-9(13)6-7-14-11(16)18-12(2,3)4/h6H,5,7-8H2,1-4H3,(H,14,16)/b9-6+
InChIKeyFGPLLMZALYHQOV-RMKNXTFCSA-N
XLogP2.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The IUPAC name of ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate (CID 141315047) is ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate.
What is the SMILES notation for ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The canonical SMILES for ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate is CCOC(=O)C/C(F)=C\CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The InChIKey is FGPLLMZALYHQOV-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-5-17-10(15)8-9(13)6-7-14-11(16)18-12(2,3)4/h6H,5,7-8H2,1-4H3,(H,14,16)/b9-6+.
What are the key properties of ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate has a molecular weight of 261.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate is sourced from PubChem (CID 141315047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).