methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C15H19F3N2O2S — CID 165428697

IUPACmethyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2CCC(F)(F)F
InChIInChI=1S/C15H19F3N2O2S/c1-22-13(21)14(6-10-8-23-9-19-10)7-11-2-3-12(14)20(11)5-4-15(16,17)18/h8-9,11-12H,2-7H2,1H3/t11-,12+,14+/m1/s1
InChIKeyXSKNMWUGKABKAJ-DYEKYZERSA-N
MW348.39 g/mol
LogP3.03
Rot. Bonds5

About methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 165428697) has the molecular formula C15H19F3N2O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID165428697
Molecular FormulaC15H19F3N2O2S
Molecular Weight348.39 g/mol
Exact Mass348.11
IUPAC Namemethyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2CCC(F)(F)F
InChIInChI=1S/C15H19F3N2O2S/c1-22-13(21)14(6-10-8-23-9-19-10)7-11-2-3-12(14)20(11)5-4-15(16,17)18/h8-9,11-12H,2-7H2,1H3/t11-,12+,14+/m1/s1
InChIKeyXSKNMWUGKABKAJ-DYEKYZERSA-N
XLogP3.03
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427760
methyl (1S,2R,4R)-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427633
methyl (1S,2R,4R)-7-(benzenesulfonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164695066
methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 171316686
(1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170503815
methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165426654
methyl (1S,2R,4R)-7-(3-methyl-1-benzofuran-2-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690939
methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 171915303
methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165426869
2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 169413546
(1S,2R,4R)-N-cyclopropyl-7-[2-(diethylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170503436
(1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170507167

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 165428697) is methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2CCC(F)(F)F.
What is the InChIKey of methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XSKNMWUGKABKAJ-DYEKYZERSA-N. The full InChI is InChI=1S/C15H19F3N2O2S/c1-22-13(21)14(6-10-8-23-9-19-10)7-11-2-3-12(14)20(11)5-4-15(16,17)18/h8-9,11-12H,2-7H2,1H3/t11-,12+,14+/m1/s1.
What are the key properties of methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 348.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 165428697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).