[3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate

C9H8F3N3O4 — CID 146314074

IUPAC[3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(Nc1ccon1)C1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H8F3N3O4/c10-9(11,12)8(17)19-15-3-5(4-15)7(16)13-6-1-2-18-14-6/h1-2,5H,3-4H2,(H,13,14,16)
InChIKeyFXCCRUYWRHHTMH-UHFFFAOYSA-N
MW279.17 g/mol
LogP0.57
Rot. Bonds3

About [3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate

[3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 146314074) has the molecular formula C9H8F3N3O4 and a molecular weight of 279.17 g/mol. Its IUPAC name is [3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID146314074
Molecular FormulaC9H8F3N3O4
Molecular Weight279.17 g/mol
Exact Mass279.05
IUPAC Name[3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(Nc1ccon1)C1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H8F3N3O4/c10-9(11,12)8(17)19-15-3-5(4-15)7(16)13-6-1-2-18-14-6/h1-2,5H,3-4H2,(H,13,14,16)
InChIKeyFXCCRUYWRHHTMH-UHFFFAOYSA-N
XLogP0.57
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate (CID 146314074) is [3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate is O=C(Nc1ccon1)C1CN(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is FXCCRUYWRHHTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O4/c10-9(11,12)8(17)19-15-3-5(4-15)7(16)13-6-1-2-18-14-6/h1-2,5H,3-4H2,(H,13,14,16).
What are the key properties of [3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 279.17 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146314074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).