trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate

C13H19NO3S — CID 67432735

IUPACtrans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@](O)(c2nccs2)CC1(C)C
InChIInChI=1S/C13H19NO3S/c1-12(2)8-13(16,11-14-6-7-18-11)5-4-9(12)10(15)17-3/h6-7,9,16H,4-5,8H2,1-3H3/t9-,13+/m0/s1
InChIKeyOLIJGHXMSXYGDE-TVQRCGJNSA-N
MW269.37 g/mol
LogP2.33
Rot. Bonds2

About trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate

trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 67432735) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID67432735
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nametrans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@](O)(c2nccs2)CC1(C)C
InChIInChI=1S/C13H19NO3S/c1-12(2)8-13(16,11-14-6-7-18-11)5-4-9(12)10(15)17-3/h6-7,9,16H,4-5,8H2,1-3H3/t9-,13+/m0/s1
InChIKeyOLIJGHXMSXYGDE-TVQRCGJNSA-N
XLogP2.33
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate (CID 67432735) is trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate is COC(=O)[C@@H]1CC[C@](O)(c2nccs2)CC1(C)C.
What is the InChIKey of trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is OLIJGHXMSXYGDE-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-12(2)8-13(16,11-14-6-7-18-11)5-4-9(12)10(15)17-3/h6-7,9,16H,4-5,8H2,1-3H3/t9-,13+/m0/s1.
What are the key properties of trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 67432735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).