1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate

C20H19F2NO4 — CID 132851241

IUPAC1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate
SMILESCOC(=O)C(N)(Cc1ccccc1)/C(F)=C(\F)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19F2NO4/c1-26-19(25)20(23,12-14-8-4-2-5-9-14)17(22)16(21)18(24)27-13-15-10-6-3-7-11-15/h2-11H,12-13,23H2,1H3/b17-16+
InChIKeyGHGGYVLFSSBRPB-WUKNDPDISA-N
MW375.37 g/mol
LogP2.99
Rot. Bonds7

About 1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate

1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate (PubChem CID 132851241) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate
PubChem CID132851241
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Name1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate
SMILESCOC(=O)C(N)(Cc1ccccc1)/C(F)=C(\F)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19F2NO4/c1-26-19(25)20(23,12-14-8-4-2-5-9-14)17(22)16(21)18(24)27-13-15-10-6-3-7-11-15/h2-11H,12-13,23H2,1H3/b17-16+
InChIKeyGHGGYVLFSSBRPB-WUKNDPDISA-N
XLogP2.99
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate
CID 132851244
1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate
CID 132851243
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
CID 102108055
methyl (2S)-2-amino-2-benzyl-3,3-difluoropropanoate;hydrochloride
CID 66973368
methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 10922854
benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate
CID 101434353
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride
CID 174308229
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate?
The IUPAC name of 1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate (CID 132851241) is 1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate?
The canonical SMILES for 1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate is COC(=O)C(N)(Cc1ccccc1)/C(F)=C(\F)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate?
The InChIKey is GHGGYVLFSSBRPB-WUKNDPDISA-N. The full InChI is InChI=1S/C20H19F2NO4/c1-26-19(25)20(23,12-14-8-4-2-5-9-14)17(22)16(21)18(24)27-13-15-10-6-3-7-11-15/h2-11H,12-13,23H2,1H3/b17-16+.
What are the key properties of 1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate?
1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate has a molecular weight of 375.37 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate is sourced from PubChem (CID 132851241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).