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

C20H26FNO4S — CID 11463579

IUPACdiethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@@]1(N)[C@H]2[C@@H](C[C@H]1SC(C)c1ccccc1)[C@]2(F)C(=O)OCC
InChIInChI=1S/C20H26FNO4S/c1-4-25-17(23)19(21)14-11-15(20(22,16(14)19)18(24)26-5-2)27-12(3)13-9-7-6-8-10-13/h6-10,12,14-16H,4-5,11,22H2,1-3H3/t12?,14-,15-,16+,19-,20+/m1/s1
InChIKeyDFEYSMQTLBVKAQ-SKFJYURHSA-N
MW395.50 g/mol
LogP3.03
Rot. Bonds7

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

diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 11463579) has the molecular formula C20H26FNO4S and a molecular weight of 395.50 g/mol. Its IUPAC name is diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID11463579
Molecular FormulaC20H26FNO4S
Molecular Weight395.50 g/mol
Exact Mass395.16
IUPAC Namediethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@@]1(N)[C@H]2[C@@H](C[C@H]1SC(C)c1ccccc1)[C@]2(F)C(=O)OCC
InChIInChI=1S/C20H26FNO4S/c1-4-25-17(23)19(21)14-11-15(20(22,16(14)19)18(24)26-5-2)27-12(3)13-9-7-6-8-10-13/h6-10,12,14-16H,4-5,11,22H2,1-3H3/t12?,14-,15-,16+,19-,20+/m1/s1
InChIKeyDFEYSMQTLBVKAQ-SKFJYURHSA-N
XLogP3.03
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.03
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-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 11463579) is diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)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-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)[C@@]1(N)[C@H]2[C@@H](C[C@H]1SC(C)c1ccccc1)[C@]2(F)C(=O)OCC.
What is the InChIKey of diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is DFEYSMQTLBVKAQ-SKFJYURHSA-N. The full InChI is InChI=1S/C20H26FNO4S/c1-4-25-17(23)19(21)14-11-15(20(22,16(14)19)18(24)26-5-2)27-12(3)13-9-7-6-8-10-13/h6-10,12,14-16H,4-5,11,22H2,1-3H3/t12?,14-,15-,16+,19-,20+/m1/s1.
What are the key properties of diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.03, 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-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 11463579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).