methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate

C11H14F3NO3 — CID 140866708

IUPACmethyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@@H](C(F)(F)F)CC(=O)N2C1
InChIInChI=1S/C11H14F3NO3/c1-18-10(17)6-2-3-8-7(11(12,13)14)4-9(16)15(8)5-6/h6-8H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyHKCUAASYRKUPLC-GJMOJQLCSA-N
MW265.23 g/mol
LogP1.35
Rot. Bonds1

About methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate

methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate (PubChem CID 140866708) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate
PubChem CID140866708
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Namemethyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@@H](C(F)(F)F)CC(=O)N2C1
InChIInChI=1S/C11H14F3NO3/c1-18-10(17)6-2-3-8-7(11(12,13)14)4-9(16)15(8)5-6/h6-8H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyHKCUAASYRKUPLC-GJMOJQLCSA-N
XLogP1.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-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 methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate?
The IUPAC name of methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate (CID 140866708) is methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate.
What is the SMILES notation for methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate?
The canonical SMILES for methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate is COC(=O)[C@@H]1CC[C@@H]2[C@@H](C(F)(F)F)CC(=O)N2C1.
What is the InChIKey of methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate?
The InChIKey is HKCUAASYRKUPLC-GJMOJQLCSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-18-10(17)6-2-3-8-7(11(12,13)14)4-9(16)15(8)5-6/h6-8H,2-5H2,1H3/t6-,7+,8-/m1/s1.
What are the key properties of methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate?
methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate has a molecular weight of 265.23 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate is sourced from PubChem (CID 140866708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).