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

C16H18FNO4S — CID 11359728

IUPAC(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCC(S[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O)c1ccccc1
InChIInChI=1S/C16H18FNO4S/c1-8(9-5-3-2-4-6-9)23-11-7-10-12(15(10,17)13(19)20)16(11,18)14(21)22/h2-6,8,10-12H,7,18H2,1H3,(H,19,20)(H,21,22)/t8?,10-,11-,12+,15-,16+/m1/s1
InChIKeyYWNJVZBCIQMKMI-WIKHMPDCSA-N
MW339.39 g/mol
LogP2.07
Rot. Bonds5

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

(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 11359728) has the molecular formula C16H18FNO4S and a molecular weight of 339.39 g/mol. Its IUPAC name is (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID11359728
Molecular FormulaC16H18FNO4S
Molecular Weight339.39 g/mol
Exact Mass339.09
IUPAC Name(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCC(S[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O)c1ccccc1
InChIInChI=1S/C16H18FNO4S/c1-8(9-5-3-2-4-6-9)23-11-7-10-12(15(10,17)13(19)20)16(11,18)14(21)22/h2-6,8,10-12H,7,18H2,1H3,(H,19,20)(H,21,22)/t8?,10-,11-,12+,15-,16+/m1/s1
InChIKeyYWNJVZBCIQMKMI-WIKHMPDCSA-N
XLogP2.07
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.07
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-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 11359728) is (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)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-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is CC(S[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O)c1ccccc1.
What is the InChIKey of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is YWNJVZBCIQMKMI-WIKHMPDCSA-N. The full InChI is InChI=1S/C16H18FNO4S/c1-8(9-5-3-2-4-6-9)23-11-7-10-12(15(10,17)13(19)20)16(11,18)14(21)22/h2-6,8,10-12H,7,18H2,1H3,(H,19,20)(H,21,22)/t8?,10-,11-,12+,15-,16+/m1/s1.
What are the key properties of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.07, 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-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 11359728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).