4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate

C16H17F2NO6 — CID 132851244

IUPAC4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate
SMILESCOC(=O)CC(N)(C(=O)OC)/C(F)=C(\F)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17F2NO6/c1-23-11(20)8-16(19,15(22)24-2)13(18)12(17)14(21)25-9-10-6-4-3-5-7-10/h3-7H,8-9,19H2,1-2H3/b13-12+
InChIKeyQCRKWUURPZMEHU-OUKQBFOZSA-N
MW357.31 g/mol
LogP1.31
Rot. Bonds7

About 4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate

4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate (PubChem CID 132851244) has the molecular formula C16H17F2NO6 and a molecular weight of 357.31 g/mol. Its IUPAC name is 4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate
PubChem CID132851244
Molecular FormulaC16H17F2NO6
Molecular Weight357.31 g/mol
Exact Mass357.10
IUPAC Name4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate
SMILESCOC(=O)CC(N)(C(=O)OC)/C(F)=C(\F)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17F2NO6/c1-23-11(20)8-16(19,15(22)24-2)13(18)12(17)14(21)25-9-10-6-4-3-5-7-10/h3-7H,8-9,19H2,1-2H3/b13-12+
InChIKeyQCRKWUURPZMEHU-OUKQBFOZSA-N
XLogP1.31
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate
CID 132851241
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
dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
CID 102108055
methyl (3R)-3-methyl-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 118284148
benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate
CID 101434353
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
benzyl 3,3-dimethoxybutanoate
CID 134185532
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 125468078
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate?
The IUPAC name of 4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate (CID 132851244) is 4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate is COC(=O)CC(N)(C(=O)OC)/C(F)=C(\F)C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate?
The InChIKey is QCRKWUURPZMEHU-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H17F2NO6/c1-23-11(20)8-16(19,15(22)24-2)13(18)12(17)14(21)25-9-10-6-4-3-5-7-10/h3-7H,8-9,19H2,1-2H3/b13-12+.
What are the key properties of 4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate?
4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate has a molecular weight of 357.31 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate is sourced from PubChem (CID 132851244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).