methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate

C12H15ClN2O3S — CID 63769140

IUPACmethyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C3CCC2CC(O)C3)nc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-18-11(17)9-10(13)14-12(19-9)15-6-2-3-7(15)5-8(16)4-6/h6-8,16H,2-5H2,1H3
InChIKeyYFGORNZCDXXJHR-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.08
Rot. Bonds2

About methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate (PubChem CID 63769140) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate
PubChem CID63769140
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Namemethyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C3CCC2CC(O)C3)nc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-18-11(17)9-10(13)14-12(19-9)15-6-2-3-7(15)5-8(16)4-6/h6-8,16H,2-5H2,1H3
InChIKeyYFGORNZCDXXJHR-UHFFFAOYSA-N
XLogP2.08
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate (CID 63769140) is methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C3CCC2CC(O)C3)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is YFGORNZCDXXJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-18-11(17)9-10(13)14-12(19-9)15-6-2-3-7(15)5-8(16)4-6/h6-8,16H,2-5H2,1H3.
What are the key properties of methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 302.78 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 63769140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).