[(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate

C13H14F3NO5 — CID 139709529

IUPAC[(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate
SMILESCC(=O)OCC[C@@H](OC(N)=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO5/c1-8(18)20-7-6-11(22-12(17)19)21-10-4-2-9(3-5-10)13(14,15)16/h2-5,11H,6-7H2,1H3,(H2,17,19)/t11-/m1/s1
InChIKeyVDHKPICOEOXHGY-LLVKDONJSA-N
MW321.25 g/mol
LogP2.46
Rot. Bonds6

About [(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate

[(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate (PubChem CID 139709529) has the molecular formula C13H14F3NO5 and a molecular weight of 321.25 g/mol. Its IUPAC name is [(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate.

Molecular Properties

Compound Name[(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate
PubChem CID139709529
Molecular FormulaC13H14F3NO5
Molecular Weight321.25 g/mol
Exact Mass321.08
IUPAC Name[(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate
SMILESCC(=O)OCC[C@@H](OC(N)=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO5/c1-8(18)20-7-6-11(22-12(17)19)21-10-4-2-9(3-5-10)13(14,15)16/h2-5,11H,6-7H2,1H3,(H2,17,19)/t11-/m1/s1
InChIKeyVDHKPICOEOXHGY-LLVKDONJSA-N
XLogP2.46
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate?
The IUPAC name of [(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate (CID 139709529) is [(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate.
What is the SMILES notation for [(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate?
The canonical SMILES for [(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate is CC(=O)OCC[C@@H](OC(N)=O)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate?
The InChIKey is VDHKPICOEOXHGY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14F3NO5/c1-8(18)20-7-6-11(22-12(17)19)21-10-4-2-9(3-5-10)13(14,15)16/h2-5,11H,6-7H2,1H3,(H2,17,19)/t11-/m1/s1.
What are the key properties of [(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate?
[(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate has a molecular weight of 321.25 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-carbamoyloxy-3-[4-(trifluoromethyl)phenoxy]propyl] acetate is sourced from PubChem (CID 139709529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).