tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate

C24H28F3NO4 — CID 69001440

IUPACtert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H28F3NO4/c1-23(2,3)32-22(29)28-14-4-5-19(28)16-31-21-12-10-20(11-13-21)30-15-17-6-8-18(9-7-17)24(25,26)27/h6-13,19H,4-5,14-16H2,1-3H3/t19-/m1/s1
InChIKeyGGEVIKPGNPJYKU-LJQANCHMSA-N
MW451.49 g/mol
LogP6.06
Rot. Bonds6

About tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 69001440) has the molecular formula C24H28F3NO4 and a molecular weight of 451.49 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID69001440
Molecular FormulaC24H28F3NO4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Nametert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H28F3NO4/c1-23(2,3)32-22(29)28-14-4-5-19(28)16-31-21-12-10-20(11-13-21)30-15-17-6-8-18(9-7-17)24(25,26)27/h6-13,19H,4-5,14-16H2,1-3H3/t19-/m1/s1
InChIKeyGGEVIKPGNPJYKU-LJQANCHMSA-N
XLogP6.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 91188550

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 69001440) is tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is GGEVIKPGNPJYKU-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28F3NO4/c1-23(2,3)32-22(29)28-14-4-5-19(28)16-31-21-12-10-20(11-13-21)30-15-17-6-8-18(9-7-17)24(25,26)27/h6-13,19H,4-5,14-16H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 451.49 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69001440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).