tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C16H20F3NO3 — CID 57356986

IUPACtert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H20F3NO3/c1-15(2,3)23-14(21)20-9-8-11(10-20)22-13-7-5-4-6-12(13)16(17,18)19/h4-7,11H,8-10H2,1-3H3/t11-/m1/s1
InChIKeyBAWKASDHPYRAAQ-LLVKDONJSA-N
MW331.33 g/mol
LogP4.09
Rot. Bonds2

About tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 57356986) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID57356986
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nametert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H20F3NO3/c1-15(2,3)23-14(21)20-9-8-11(10-20)22-13-7-5-4-6-12(13)16(17,18)19/h4-7,11H,8-10H2,1-3H3/t11-/m1/s1
InChIKeyBAWKASDHPYRAAQ-LLVKDONJSA-N
XLogP4.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 57356986) is tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccccc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is BAWKASDHPYRAAQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-15(2,3)23-14(21)20-9-8-11(10-20)22-13-7-5-4-6-12(13)16(17,18)19/h4-7,11H,8-10H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57356986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).