trans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate

C15H19F2NO2S — CID 118009496

IUPACtrans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1c1csc(C2CC(F)(F)C2)n1
InChIInChI=1S/C15H19F2NO2S/c1-20-14(19)11-5-3-2-4-10(11)12-8-21-13(18-12)9-6-15(16,17)7-9/h8-11H,2-7H2,1H3/t10-,11-/m1/s1
InChIKeyAXMDVSLFGXRYNP-GHMZBOCLSA-N
MW315.39 g/mol
LogP4.10
Rot. Bonds3

About trans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate

trans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate (PubChem CID 118009496) has the molecular formula C15H19F2NO2S and a molecular weight of 315.39 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
PubChem CID118009496
Molecular FormulaC15H19F2NO2S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Nametrans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1c1csc(C2CC(F)(F)C2)n1
InChIInChI=1S/C15H19F2NO2S/c1-20-14(19)11-5-3-2-4-10(11)12-8-21-13(18-12)9-6-15(16,17)7-9/h8-11H,2-7H2,1H3/t10-,11-/m1/s1
InChIKeyAXMDVSLFGXRYNP-GHMZBOCLSA-N
XLogP4.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate (CID 118009496) is trans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCCC[C@H]1c1csc(C2CC(F)(F)C2)n1.
What is the InChIKey of trans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The InChIKey is AXMDVSLFGXRYNP-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H19F2NO2S/c1-20-14(19)11-5-3-2-4-10(11)12-8-21-13(18-12)9-6-15(16,17)7-9/h8-11H,2-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
trans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[2-(3,3-difluorocyclobutyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118009496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).