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

C19H22Cl2FNO4S — CID 11442306

IUPACdiethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@@]1(N)[C@H]2[C@@H](C[C@H]1SCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)OCC
InChIInChI=1S/C19H22Cl2FNO4S/c1-3-26-16(24)18(22)11-8-14(19(23,15(11)18)17(25)27-4-2)28-9-10-5-6-12(20)13(21)7-10/h5-7,11,14-15H,3-4,8-9,23H2,1-2H3/t11-,14-,15+,18-,19+/m1/s1
InChIKeyGUSXEYFKFWNURI-UGXJIPPFSA-N
MW450.36 g/mol
LogP3.78
Rot. Bonds7

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

diethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 11442306) has the molecular formula C19H22Cl2FNO4S and a molecular weight of 450.36 g/mol. Its IUPAC name is diethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID11442306
Molecular FormulaC19H22Cl2FNO4S
Molecular Weight450.36 g/mol
Exact Mass449.06
IUPAC Namediethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@@]1(N)[C@H]2[C@@H](C[C@H]1SCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)OCC
InChIInChI=1S/C19H22Cl2FNO4S/c1-3-26-16(24)18(22)11-8-14(19(23,15(11)18)17(25)27-4-2)28-9-10-5-6-12(20)13(21)7-10/h5-7,11,14-15H,3-4,8-9,23H2,1-2H3/t11-,14-,15+,18-,19+/m1/s1
InChIKeyGUSXEYFKFWNURI-UGXJIPPFSA-N
XLogP3.78
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze diethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 11442306) is diethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)[C@@]1(N)[C@H]2[C@@H](C[C@H]1SCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)OCC.
What is the InChIKey of diethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is GUSXEYFKFWNURI-UGXJIPPFSA-N. The full InChI is InChI=1S/C19H22Cl2FNO4S/c1-3-26-16(24)18(22)11-8-14(19(23,15(11)18)17(25)27-4-2)28-9-10-5-6-12(20)13(21)7-10/h5-7,11,14-15H,3-4,8-9,23H2,1-2H3/t11-,14-,15+,18-,19+/m1/s1.
What are the key properties of diethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate?
diethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 450.36 g/mol, XLogP of 3.78, 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-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 11442306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).