2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one

C14H22F3NO3 — CID 165145328

IUPAC2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCOCC1(CO)C(=O)C2CC(C(C)C)N1C(C(F)(F)F)C2
InChIInChI=1S/C14H22F3NO3/c1-8(2)10-4-9-5-11(14(15,16)17)18(10)13(6-19,7-21-3)12(9)20/h8-11,19H,4-7H2,1-3H3
InChIKeySCZGSJUSJQVHMA-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.61
Rot. Bonds4

About 2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one

2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 165145328) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID165145328
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCOCC1(CO)C(=O)C2CC(C(C)C)N1C(C(F)(F)F)C2
InChIInChI=1S/C14H22F3NO3/c1-8(2)10-4-9-5-11(14(15,16)17)18(10)13(6-19,7-21-3)12(9)20/h8-11,19H,4-7H2,1-3H3
InChIKeySCZGSJUSJQVHMA-UHFFFAOYSA-N
XLogP1.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 165145328) is 2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one is COCC1(CO)C(=O)C2CC(C(C)C)N1C(C(F)(F)F)C2.
What is the InChIKey of 2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is SCZGSJUSJQVHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-8(2)10-4-9-5-11(14(15,16)17)18(10)13(6-19,7-21-3)12(9)20/h8-11,19H,4-7H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 309.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(methoxymethyl)-6-propan-2-yl-7-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 165145328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).