methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate

C15H25F2NO4 — CID 58801250

IUPACmethyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
SMILESC=CCCC(F)(F)CCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H25F2NO4/c1-6-7-9-15(16,17)10-8-11(12(19)21-5)18-13(20)22-14(2,3)4/h6,11H,1,7-10H2,2-5H3,(H,18,20)
InChIKeyQMFYITHRJACPCJ-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.43
Rot. Bonds8

About methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate

methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate (PubChem CID 58801250) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate.

Molecular Properties

Compound Namemethyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
PubChem CID58801250
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Namemethyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
SMILESC=CCCC(F)(F)CCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H25F2NO4/c1-6-7-9-15(16,17)10-8-11(12(19)21-5)18-13(20)22-14(2,3)4/h6,11H,1,7-10H2,2-5H3,(H,18,20)
InChIKeyQMFYITHRJACPCJ-UHFFFAOYSA-N
XLogP3.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate?
The IUPAC name of methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate (CID 58801250) is methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate.
What is the SMILES notation for methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate?
The canonical SMILES for methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate is C=CCCC(F)(F)CCC(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate?
The InChIKey is QMFYITHRJACPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-6-7-9-15(16,17)10-8-11(12(19)21-5)18-13(20)22-14(2,3)4/h6,11H,1,7-10H2,2-5H3,(H,18,20).
What are the key properties of methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate?
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate has a molecular weight of 321.36 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate is sourced from PubChem (CID 58801250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).