ethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate

C11H20FNO2 — CID 59718754

IUPACethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate
SMILESCCOC(=O)C=CC(CC(C)(C)F)NC
InChIInChI=1S/C11H20FNO2/c1-5-15-10(14)7-6-9(13-4)8-11(2,3)12/h6-7,9,13H,5,8H2,1-4H3
InChIKeyJFNZNEGUJBFHFU-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.83
Rot. Bonds6

About ethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate

ethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate (PubChem CID 59718754) has the molecular formula C11H20FNO2 and a molecular weight of 217.28 g/mol. Its IUPAC name is ethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate.

Molecular Properties

Compound Nameethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate
PubChem CID59718754
Molecular FormulaC11H20FNO2
Molecular Weight217.28 g/mol
Exact Mass217.15
IUPAC Nameethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate
SMILESCCOC(=O)C=CC(CC(C)(C)F)NC
InChIInChI=1S/C11H20FNO2/c1-5-15-10(14)7-6-9(13-4)8-11(2,3)12/h6-7,9,13H,5,8H2,1-4H3
InChIKeyJFNZNEGUJBFHFU-UHFFFAOYSA-N
XLogP1.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate?
The IUPAC name of ethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate (CID 59718754) is ethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate.
What is the SMILES notation for ethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate?
The canonical SMILES for ethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate is CCOC(=O)C=CC(CC(C)(C)F)NC.
What is the InChIKey of ethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate?
The InChIKey is JFNZNEGUJBFHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO2/c1-5-15-10(14)7-6-9(13-4)8-11(2,3)12/h6-7,9,13H,5,8H2,1-4H3.
What are the key properties of ethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate?
ethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate has a molecular weight of 217.28 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-6-methyl-4-(methylamino)hept-2-enoate is sourced from PubChem (CID 59718754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).