ethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate

C8H11F4NO2 — CID 101452993

IUPACethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate
SMILESCCOC(=O)[C@@H](N)C=C(C(F)F)C(F)F
InChIInChI=1S/C8H11F4NO2/c1-2-15-8(14)5(13)3-4(6(9)10)7(11)12/h3,5-7H,2,13H2,1H3/t5-/m0/s1
InChIKeyGDXWPASKQVFVBA-YFKPBYRVSA-N
MW229.17 g/mol
LogP1.33
Rot. Bonds5

About ethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate

ethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate (PubChem CID 101452993) has the molecular formula C8H11F4NO2 and a molecular weight of 229.17 g/mol. Its IUPAC name is ethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate
PubChem CID101452993
Molecular FormulaC8H11F4NO2
Molecular Weight229.17 g/mol
Exact Mass229.07
IUPAC Nameethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate
SMILESCCOC(=O)[C@@H](N)C=C(C(F)F)C(F)F
InChIInChI=1S/C8H11F4NO2/c1-2-15-8(14)5(13)3-4(6(9)10)7(11)12/h3,5-7H,2,13H2,1H3/t5-/m0/s1
InChIKeyGDXWPASKQVFVBA-YFKPBYRVSA-N
XLogP1.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.17
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate?
The IUPAC name of ethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate (CID 101452993) is ethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate.
What is the SMILES notation for ethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate?
The canonical SMILES for ethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate is CCOC(=O)[C@@H](N)C=C(C(F)F)C(F)F.
What is the InChIKey of ethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate?
The InChIKey is GDXWPASKQVFVBA-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11F4NO2/c1-2-15-8(14)5(13)3-4(6(9)10)7(11)12/h3,5-7H,2,13H2,1H3/t5-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate?
ethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate has a molecular weight of 229.17 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-4-(difluoromethyl)-5,5-difluoropent-3-enoate is sourced from PubChem (CID 101452993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).