ethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate

C15H26FNO4 — CID 86635419

IUPACethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
SMILESCCOC(=O)/C(F)=C/CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26FNO4/c1-5-20-13(18)12(16)10-8-6-7-9-11-17-14(19)21-15(2,3)4/h10H,5-9,11H2,1-4H3,(H,17,19)/b12-10-
InChIKeySQXYRGVXQIXSHE-BENRWUELSA-N
MW303.37 g/mol
LogP3.49
Rot. Bonds8

About ethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate

ethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate (PubChem CID 86635419) has the molecular formula C15H26FNO4 and a molecular weight of 303.37 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
PubChem CID86635419
Molecular FormulaC15H26FNO4
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Nameethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
SMILESCCOC(=O)/C(F)=C/CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26FNO4/c1-5-20-13(18)12(16)10-8-6-7-9-11-17-14(19)21-15(2,3)4/h10H,5-9,11H2,1-4H3,(H,17,19)/b12-10-
InChIKeySQXYRGVXQIXSHE-BENRWUELSA-N
XLogP3.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate (CID 86635419) is ethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate is CCOC(=O)/C(F)=C/CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
The InChIKey is SQXYRGVXQIXSHE-BENRWUELSA-N. The full InChI is InChI=1S/C15H26FNO4/c1-5-20-13(18)12(16)10-8-6-7-9-11-17-14(19)21-15(2,3)4/h10H,5-9,11H2,1-4H3,(H,17,19)/b12-10-.
What are the key properties of ethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
ethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate has a molecular weight of 303.37 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate is sourced from PubChem (CID 86635419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).