diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C19H23F2NO4S — CID 11223293

IUPACdiethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@@]1(N)[C@H]2[C@@H](C[C@H]1SCc1ccc(F)cc1)[C@]2(F)C(=O)OCC
InChIInChI=1S/C19H23F2NO4S/c1-3-25-16(23)18(21)13-9-14(19(22,15(13)18)17(24)26-4-2)27-10-11-5-7-12(20)8-6-11/h5-8,13-15H,3-4,9-10,22H2,1-2H3/t13-,14-,15+,18-,19+/m1/s1
InChIKeyGKTHYBGSALFKMK-HIGHGGLBSA-N
MW399.46 g/mol
LogP2.61
Rot. Bonds7

About diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 11223293) has the molecular formula C19H23F2NO4S and a molecular weight of 399.46 g/mol. Its IUPAC name is diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID11223293
Molecular FormulaC19H23F2NO4S
Molecular Weight399.46 g/mol
Exact Mass399.13
IUPAC Namediethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@@]1(N)[C@H]2[C@@H](C[C@H]1SCc1ccc(F)cc1)[C@]2(F)C(=O)OCC
InChIInChI=1S/C19H23F2NO4S/c1-3-25-16(23)18(21)13-9-14(19(22,15(13)18)17(24)26-4-2)27-10-11-5-7-12(20)8-6-11/h5-8,13-15H,3-4,9-10,22H2,1-2H3/t13-,14-,15+,18-,19+/m1/s1
InChIKeyGKTHYBGSALFKMK-HIGHGGLBSA-N
XLogP2.61
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 11223293) is diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)[C@@]1(N)[C@H]2[C@@H](C[C@H]1SCc1ccc(F)cc1)[C@]2(F)C(=O)OCC.
What is the InChIKey of diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is GKTHYBGSALFKMK-HIGHGGLBSA-N. The full InChI is InChI=1S/C19H23F2NO4S/c1-3-25-16(23)18(21)13-9-14(19(22,15(13)18)17(24)26-4-2)27-10-11-5-7-12(20)8-6-11/h5-8,13-15H,3-4,9-10,22H2,1-2H3/t13-,14-,15+,18-,19+/m1/s1.
What are the key properties of diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 399.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 11223293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).