methyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate

C12H16FNO2S — CID 118009452

IUPACmethyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](F)CC[C@H]1c1csc(C)n1
InChIInChI=1S/C12H16FNO2S/c1-7-14-11(6-17-7)9-4-3-8(13)5-10(9)12(15)16-2/h6,8-10H,3-5H2,1-2H3/t8-,9+,10+/m0/s1
InChIKeyLTMPKMMPZFMUPC-IVZWLZJFSA-N
MW257.33 g/mol
LogP2.85
Rot. Bonds2

About methyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate

methyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate (PubChem CID 118009452) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate
PubChem CID118009452
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Namemethyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](F)CC[C@H]1c1csc(C)n1
InChIInChI=1S/C12H16FNO2S/c1-7-14-11(6-17-7)9-4-3-8(13)5-10(9)12(15)16-2/h6,8-10H,3-5H2,1-2H3/t8-,9+,10+/m0/s1
InChIKeyLTMPKMMPZFMUPC-IVZWLZJFSA-N
XLogP2.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate (CID 118009452) is methyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@@H](F)CC[C@H]1c1csc(C)n1.
What is the InChIKey of methyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate?
The InChIKey is LTMPKMMPZFMUPC-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-7-14-11(6-17-7)9-4-3-8(13)5-10(9)12(15)16-2/h6,8-10H,3-5H2,1-2H3/t8-,9+,10+/m0/s1.
What are the key properties of methyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate?
methyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S)-5-fluoro-2-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 118009452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).