(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C16H15F4NO4S — CID 11269393

IUPAC(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1SCc1cccc(C(F)(F)F)c1)[C@]2(F)C(=O)O
InChIInChI=1S/C16H15F4NO4S/c17-14(12(22)23)9-5-10(15(21,11(9)14)13(24)25)26-6-7-2-1-3-8(4-7)16(18,19)20/h1-4,9-11H,5-6,21H2,(H,22,23)(H,24,25)/t9-,10-,11+,14-,15+/m1/s1
InChIKeyXZRRGPPXWYQEBM-ZNLHFFCSSA-N
MW393.36 g/mol
LogP2.53
Rot. Bonds5

About (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 11269393) has the molecular formula C16H15F4NO4S and a molecular weight of 393.36 g/mol. Its IUPAC name is (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID11269393
Molecular FormulaC16H15F4NO4S
Molecular Weight393.36 g/mol
Exact Mass393.07
IUPAC Name(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1SCc1cccc(C(F)(F)F)c1)[C@]2(F)C(=O)O
InChIInChI=1S/C16H15F4NO4S/c17-14(12(22)23)9-5-10(15(21,11(9)14)13(24)25)26-6-7-2-1-3-8(4-7)16(18,19)20/h1-4,9-11H,5-6,21H2,(H,22,23)(H,24,25)/t9-,10-,11+,14-,15+/m1/s1
InChIKeyXZRRGPPXWYQEBM-ZNLHFFCSSA-N
XLogP2.53
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 11269393) is (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1SCc1cccc(C(F)(F)F)c1)[C@]2(F)C(=O)O.
What is the InChIKey of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is XZRRGPPXWYQEBM-ZNLHFFCSSA-N. The full InChI is InChI=1S/C16H15F4NO4S/c17-14(12(22)23)9-5-10(15(21,11(9)14)13(24)25)26-6-7-2-1-3-8(4-7)16(18,19)20/h1-4,9-11H,5-6,21H2,(H,22,23)(H,24,25)/t9-,10-,11+,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 393.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 11269393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).