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

C12H17NO3S — CID 67431211

IUPACmethyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@](O)(c2nccs2)C[C@H]1C
InChIInChI=1S/C12H17NO3S/c1-8-7-12(15,11-13-5-6-17-11)4-3-9(8)10(14)16-2/h5-6,8-9,15H,3-4,7H2,1-2H3/t8-,9-,12+/m1/s1
InChIKeyMVYLPPQERNWYRE-LNLATYFQSA-N
MW255.34 g/mol
LogP1.94
Rot. Bonds2

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

methyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 67431211) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID67431211
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@](O)(c2nccs2)C[C@H]1C
InChIInChI=1S/C12H17NO3S/c1-8-7-12(15,11-13-5-6-17-11)4-3-9(8)10(14)16-2/h5-6,8-9,15H,3-4,7H2,1-2H3/t8-,9-,12+/m1/s1
InChIKeyMVYLPPQERNWYRE-LNLATYFQSA-N
XLogP1.94
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate (CID 67431211) is methyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate is COC(=O)[C@@H]1CC[C@@](O)(c2nccs2)C[C@H]1C.
What is the InChIKey of methyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is MVYLPPQERNWYRE-LNLATYFQSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8-7-12(15,11-13-5-6-17-11)4-3-9(8)10(14)16-2/h5-6,8-9,15H,3-4,7H2,1-2H3/t8-,9-,12+/m1/s1.
What are the key properties of methyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
methyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 67431211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).