[(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate

C13H17NO2S — CID 98345686

IUPAC[(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2)c1nccs1
InChIInChI=1S/C13H17NO2S/c1-8(12-14-4-5-17-12)16-13(15)11-7-9-2-3-10(11)6-9/h4-5,8-11H,2-3,6-7H2,1H3/t8-,9-,10-,11-/m1/s1
InChIKeyXFSYSFBKDGPTOK-GWOFURMSSA-N
MW251.35 g/mol
LogP3.18
Rot. Bonds3

About [(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate

[(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98345686) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is [(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98345686
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name[(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2)c1nccs1
InChIInChI=1S/C13H17NO2S/c1-8(12-14-4-5-17-12)16-13(15)11-7-9-2-3-10(11)6-9/h4-5,8-11H,2-3,6-7H2,1H3/t8-,9-,10-,11-/m1/s1
InChIKeyXFSYSFBKDGPTOK-GWOFURMSSA-N
XLogP3.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate (CID 98345686) is [(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate is C[C@@H](OC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2)c1nccs1.
What is the InChIKey of [(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XFSYSFBKDGPTOK-GWOFURMSSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-8(12-14-4-5-17-12)16-13(15)11-7-9-2-3-10(11)6-9/h4-5,8-11H,2-3,6-7H2,1H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of [(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
[(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 251.35 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98345686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).