tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C17H19F6NO3 — CID 24902560

IUPACtert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H19F6NO3/c1-15(2,3)27-14(25)24-5-4-12(9-24)26-13-7-10(16(18,19)20)6-11(8-13)17(21,22)23/h6-8,12H,4-5,9H2,1-3H3
InChIKeyVFGGFOZFUBUSNZ-UHFFFAOYSA-N
MW399.33 g/mol
LogP5.11
Rot. Bonds2

About tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 24902560) has the molecular formula C17H19F6NO3 and a molecular weight of 399.33 g/mol. Its IUPAC name is tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID24902560
Molecular FormulaC17H19F6NO3
Molecular Weight399.33 g/mol
Exact Mass399.13
IUPAC Nametert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H19F6NO3/c1-15(2,3)27-14(25)24-5-4-12(9-24)26-13-7-10(16(18,19)20)6-11(8-13)17(21,22)23/h6-8,12H,4-5,9H2,1-3H3
InChIKeyVFGGFOZFUBUSNZ-UHFFFAOYSA-N
XLogP5.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.33
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 24902560) is tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is VFGGFOZFUBUSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6NO3/c1-15(2,3)27-14(25)24-5-4-12(9-24)26-13-7-10(16(18,19)20)6-11(8-13)17(21,22)23/h6-8,12H,4-5,9H2,1-3H3.
What are the key properties of tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 399.33 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24902560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).