methyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate

C11H15F2NO4 — CID 166316980

IUPACmethyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(F)(F)C1(O)CCC1
InChIInChI=1S/C11H15F2NO4/c1-18-8(15)4-2-7-14-9(16)11(12,13)10(17)5-3-6-10/h2,4,17H,3,5-7H2,1H3,(H,14,16)/b4-2+
InChIKeyLUYZWUOJXOJZIJ-DUXPYHPUSA-N
MW263.24 g/mol
LogP0.38
Rot. Bonds5

About methyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate

methyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate (PubChem CID 166316980) has the molecular formula C11H15F2NO4 and a molecular weight of 263.24 g/mol. Its IUPAC name is methyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate
PubChem CID166316980
Molecular FormulaC11H15F2NO4
Molecular Weight263.24 g/mol
Exact Mass263.10
IUPAC Namemethyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(F)(F)C1(O)CCC1
InChIInChI=1S/C11H15F2NO4/c1-18-8(15)4-2-7-14-9(16)11(12,13)10(17)5-3-6-10/h2,4,17H,3,5-7H2,1H3,(H,14,16)/b4-2+
InChIKeyLUYZWUOJXOJZIJ-DUXPYHPUSA-N
XLogP0.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate (CID 166316980) is methyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C(F)(F)C1(O)CCC1.
What is the InChIKey of methyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate?
The InChIKey is LUYZWUOJXOJZIJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H15F2NO4/c1-18-8(15)4-2-7-14-9(16)11(12,13)10(17)5-3-6-10/h2,4,17H,3,5-7H2,1H3,(H,14,16)/b4-2+.
What are the key properties of methyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate?
methyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate has a molecular weight of 263.24 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]amino]but-2-enoate is sourced from PubChem (CID 166316980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).