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

C16H23NO3S — CID 118009336

IUPACtrans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1c1csc(C2CCOCC2)n1
InChIInChI=1S/C16H23NO3S/c1-19-16(18)13-5-3-2-4-12(13)14-10-21-15(17-14)11-6-8-20-9-7-11/h10-13H,2-9H2,1H3/t12-,13-/m1/s1
InChIKeyKTURPPOIKCZEQO-CHWSQXEVSA-N
MW309.43 g/mol
LogP3.48
Rot. Bonds3

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

trans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate (PubChem CID 118009336) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
PubChem CID118009336
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nametrans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1c1csc(C2CCOCC2)n1
InChIInChI=1S/C16H23NO3S/c1-19-16(18)13-5-3-2-4-12(13)14-10-21-15(17-14)11-6-8-20-9-7-11/h10-13H,2-9H2,1H3/t12-,13-/m1/s1
InChIKeyKTURPPOIKCZEQO-CHWSQXEVSA-N
XLogP3.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze trans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate (CID 118009336) is trans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCCC[C@H]1c1csc(C2CCOCC2)n1.
What is the InChIKey of trans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The InChIKey is KTURPPOIKCZEQO-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-19-16(18)13-5-3-2-4-12(13)14-10-21-15(17-14)11-6-8-20-9-7-11/h10-13H,2-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
trans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118009336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).