2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C17H19F2NO4 — CID 87056734

IUPAC2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@H](F)[C@@H]2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19F2NO4/c1-2-23-16(21)15-11-8-12(14(19)13(11)18)20(15)17(22)24-9-10-6-4-3-5-7-10/h3-7,11-15H,2,8-9H2,1H3/t11-,12-,13-,14+,15+/m1/s1
InChIKeyJYCMRFFHEFLFDB-ZSAUSMIDSA-N
MW339.34 g/mol
LogP2.64
Rot. Bonds4

About 2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 87056734) has the molecular formula C17H19F2NO4 and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID87056734
Molecular FormulaC17H19F2NO4
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@H](F)[C@@H]2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19F2NO4/c1-2-23-16(21)15-11-8-12(14(19)13(11)18)20(15)17(22)24-9-10-6-4-3-5-7-10/h3-7,11-15H,2,8-9H2,1H3/t11-,12-,13-,14+,15+/m1/s1
InChIKeyJYCMRFFHEFLFDB-ZSAUSMIDSA-N
XLogP2.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

2-O-benzyl 3-O-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 87056806
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O-ethyl (2S,3S,5S)-3,5-diformylpyrrolidine-1,2-dicarboxylate
CID 16719532
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 118353248
1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate
CID 91191519
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
CID 99770766
2-O-benzyl 3-O-ethyl (3S,3aS,6S,6aR)-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59519886
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 158120417
1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 87056734) is 2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@H](F)[C@@H]2F)N1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is JYCMRFFHEFLFDB-ZSAUSMIDSA-N. The full InChI is InChI=1S/C17H19F2NO4/c1-2-23-16(21)15-11-8-12(14(19)13(11)18)20(15)17(22)24-9-10-6-4-3-5-7-10/h3-7,11-15H,2,8-9H2,1H3/t11-,12-,13-,14+,15+/m1/s1.
What are the key properties of 2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 339.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 87056734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).