3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid

C15H18F6N2O5 — CID 155254329

IUPAC3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid
SMILESNC12CC(N3CC(C4CC(OC(F)(F)F)C4)OC3=O)(C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O3.C2HF3O2/c14-13(15,16)21-8-1-7(2-8)9-3-18(10(19)20-9)12-4-11(17,5-12)6-12;3-2(4,5)1(6)7/h7-9H,1-6,17H2;(H,6,7)
InChIKeyVYRBEFGXCGYWOC-UHFFFAOYSA-N
MW420.31 g/mol
LogP2.39
Rot. Bonds3

About 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid

3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155254329) has the molecular formula C15H18F6N2O5 and a molecular weight of 420.31 g/mol. Its IUPAC name is 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155254329
Molecular FormulaC15H18F6N2O5
Molecular Weight420.31 g/mol
Exact Mass420.11
IUPAC Name3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid
SMILESNC12CC(N3CC(C4CC(OC(F)(F)F)C4)OC3=O)(C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O3.C2HF3O2/c14-13(15,16)21-8-1-7(2-8)9-3-18(10(19)20-9)12-4-11(17,5-12)6-12;3-2(4,5)1(6)7/h7-9H,1-6,17H2;(H,6,7)
InChIKeyVYRBEFGXCGYWOC-UHFFFAOYSA-N
XLogP2.39
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid (CID 155254329) is 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid is NC12CC(N3CC(C4CC(OC(F)(F)F)C4)OC3=O)(C1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VYRBEFGXCGYWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3.C2HF3O2/c14-13(15,16)21-8-1-7(2-8)9-3-18(10(19)20-9)12-4-11(17,5-12)6-12;3-2(4,5)1(6)7/h7-9H,1-6,17H2;(H,6,7).
What are the key properties of 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid?
3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 420.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155254329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).