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

C13H17F3N2O3 — CID 155254330

IUPAC3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one
SMILESNC12CC(N3CC(C4CC(OC(F)(F)F)C4)OC3=O)(C1)C2
InChIInChI=1S/C13H17F3N2O3/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/h7-9H,1-6,17H2
InChIKeyVDDOMQOEKLRQRS-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.76
Rot. Bonds3

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

3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one (PubChem CID 155254330) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one
PubChem CID155254330
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one
SMILESNC12CC(N3CC(C4CC(OC(F)(F)F)C4)OC3=O)(C1)C2
InChIInChI=1S/C13H17F3N2O3/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/h7-9H,1-6,17H2
InChIKeyVDDOMQOEKLRQRS-UHFFFAOYSA-N
XLogP1.76
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one (CID 155254330) is 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one is NC12CC(N3CC(C4CC(OC(F)(F)F)C4)OC3=O)(C1)C2.
What is the InChIKey of 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one?
The InChIKey is VDDOMQOEKLRQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/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/h7-9H,1-6,17H2.
What are the key properties of 3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one?
3-(3-amino-1-bicyclo[1.1.1]pentanyl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one has a molecular weight of 306.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 155254330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).