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

C23H26F3NO4 — CID 69001590

IUPACtert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3NO4/c1-22(2,3)31-21(28)27-14-4-5-17(27)15-29-18-10-12-20(13-11-18)30-19-8-6-16(7-9-19)23(24,25)26/h6-13,17H,4-5,14-15H2,1-3H3
InChIKeyLEYHDGWLIWJFAH-UHFFFAOYSA-N
MW437.46 g/mol
LogP6.28
Rot. Bonds5

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

tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 69001590) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID69001590
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Nametert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3NO4/c1-22(2,3)31-21(28)27-14-4-5-17(27)15-29-18-10-12-20(13-11-18)30-19-8-6-16(7-9-19)23(24,25)26/h6-13,17H,4-5,14-15H2,1-3H3
InChIKeyLEYHDGWLIWJFAH-UHFFFAOYSA-N
XLogP6.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001440
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-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
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 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 69001590) is tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LEYHDGWLIWJFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4/c1-22(2,3)31-21(28)27-14-4-5-17(27)15-29-18-10-12-20(13-11-18)30-19-8-6-16(7-9-19)23(24,25)26/h6-13,17H,4-5,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 437.46 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69001590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).