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

C16H17F2NO4 — CID 87056806

IUPAC2-O-benzyl 3-O-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@H](F)[C@@H]2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H17F2NO4/c1-22-15(20)14-10-7-11(13(18)12(10)17)19(14)16(21)23-8-9-5-3-2-4-6-9/h2-6,10-14H,7-8H2,1H3/t10-,11-,12-,13+,14+/m1/s1
InChIKeyJHVXZSIBQUZZLL-POQQGIQPSA-N
MW325.31 g/mol
LogP2.25
Rot. Bonds3

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

2-O-benzyl 3-O-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 87056806) has the molecular formula C16H17F2NO4 and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-O-benzyl 3-O-methyl (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-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID87056806
Molecular FormulaC16H17F2NO4
Molecular Weight325.31 g/mol
Exact Mass325.11
IUPAC Name2-O-benzyl 3-O-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@H](F)[C@@H]2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H17F2NO4/c1-22-15(20)14-10-7-11(13(18)12(10)17)19(14)16(21)23-8-9-5-3-2-4-6-9/h2-6,10-14H,7-8H2,1H3/t10-,11-,12-,13+,14+/m1/s1
InChIKeyJHVXZSIBQUZZLL-POQQGIQPSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-benzyl 3-O-methyl (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-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 87056734
(2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89001136
2-O-benzyl 11-O-methyl (1S,3S,5R,7R,8R,11S)-5-methyl-2-azatricyclo[5.3.1.03,8]undec-9-ene-2,11-dicarboxylate
CID 11111036
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 68577718
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
3-O-benzyl 2-O-methyl (1S,2S,5R,6S)-6-phenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 15513249
1-O-benzyl 2-O-methyl 3-oxo-5-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 162782371
2-O-benzyl 3-O-methyl (3R,3aR,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135318818

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-methyl (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-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 87056806) is 2-O-benzyl 3-O-methyl (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-methyl (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-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=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-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is JHVXZSIBQUZZLL-POQQGIQPSA-N. The full InChI is InChI=1S/C16H17F2NO4/c1-22-15(20)14-10-7-11(13(18)12(10)17)19(14)16(21)23-8-9-5-3-2-4-6-9/h2-6,10-14H,7-8H2,1H3/t10-,11-,12-,13+,14+/m1/s1.
What are the key properties of 2-O-benzyl 3-O-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-benzyl 3-O-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 325.31 g/mol, XLogP of 2.25, 3 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-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 87056806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).