dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C22H21F2NO4 — CID 141191716

IUPACdibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@@H]2C[C@H](CC2(F)F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H21F2NO4/c23-22(24)12-17-11-18(22)19(20(26)28-13-15-7-3-1-4-8-15)25(17)21(27)29-14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+,19+/m1/s1
InChIKeyCPDRFPSXLADTNJ-QYZOEREBSA-N
MW401.41 g/mol
LogP4.16
Rot. Bonds5

About dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 141191716) has the molecular formula C22H21F2NO4 and a molecular weight of 401.41 g/mol. Its IUPAC name is dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID141191716
Molecular FormulaC22H21F2NO4
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Namedibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@@H]2C[C@H](CC2(F)F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H21F2NO4/c23-22(24)12-17-11-18(22)19(20(26)28-13-15-7-3-1-4-8-15)25(17)21(27)29-14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+,19+/m1/s1
InChIKeyCPDRFPSXLADTNJ-QYZOEREBSA-N
XLogP4.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617309
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
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
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
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617308

Frequently Asked Questions

What is the IUPAC name of dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 141191716) is dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is O=C(OCc1ccccc1)[C@@H]1[C@@H]2C[C@H](CC2(F)F)N1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is CPDRFPSXLADTNJ-QYZOEREBSA-N. The full InChI is InChI=1S/C22H21F2NO4/c23-22(24)12-17-11-18(22)19(20(26)28-13-15-7-3-1-4-8-15)25(17)21(27)29-14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+,19+/m1/s1.
What are the key properties of dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 401.41 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 141191716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).