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

C15H15F2NO4S — CID 11233198

IUPAC(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1SCc1ccc(F)cc1)[C@]2(F)C(=O)O
InChIInChI=1S/C15H15F2NO4S/c16-8-3-1-7(2-4-8)6-23-10-5-9-11(14(9,17)12(19)20)15(10,18)13(21)22/h1-4,9-11H,5-6,18H2,(H,19,20)(H,21,22)/t9-,10-,11+,14-,15+/m1/s1
InChIKeyNMWYHMLTCKIUDD-ZNLHFFCSSA-N
MW343.35 g/mol
LogP1.65
Rot. Bonds5

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

(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 11233198) has the molecular formula C15H15F2NO4S and a molecular weight of 343.35 g/mol. Its IUPAC name is (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID11233198
Molecular FormulaC15H15F2NO4S
Molecular Weight343.35 g/mol
Exact Mass343.07
IUPAC Name(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1SCc1ccc(F)cc1)[C@]2(F)C(=O)O
InChIInChI=1S/C15H15F2NO4S/c16-8-3-1-7(2-4-8)6-23-10-5-9-11(14(9,17)12(19)20)15(10,18)13(21)22/h1-4,9-11H,5-6,18H2,(H,19,20)(H,21,22)/t9-,10-,11+,14-,15+/m1/s1
InChIKeyNMWYHMLTCKIUDD-ZNLHFFCSSA-N
XLogP1.65
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 11233198) is (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)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-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)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]1SCc1ccc(F)cc1)[C@]2(F)C(=O)O.
What is the InChIKey of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is NMWYHMLTCKIUDD-ZNLHFFCSSA-N. The full InChI is InChI=1S/C15H15F2NO4S/c16-8-3-1-7(2-4-8)6-23-10-5-9-11(14(9,17)12(19)20)15(10,18)13(21)22/h1-4,9-11H,5-6,18H2,(H,19,20)(H,21,22)/t9-,10-,11+,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 1.65, 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-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 11233198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).