tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate

C17H23F3N2O3 — CID 69019989

IUPACtert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1cc(N)ccc1C(F)(F)F
InChIInChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(23)22-8-4-5-12(22)10-24-14-9-11(21)6-7-13(14)17(18,19)20/h6-7,9,12H,4-5,8,10,21H2,1-3H3
InChIKeyISFWJLCGEYJOGH-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 69019989) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID69019989
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Nametert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1cc(N)ccc1C(F)(F)F
InChIInChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(23)22-8-4-5-12(22)10-24-14-9-11(21)6-7-13(14)17(18,19)20/h6-7,9,12H,4-5,8,10,21H2,1-3H3
InChIKeyISFWJLCGEYJOGH-UHFFFAOYSA-N
XLogP4.07
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(4-amino-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 59204984
(2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 123182921
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206
tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 86588701
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001440
tert-butyl (2S)-2-[(5-amino-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66883332
tert-butyl (2R)-2-[(2-carbamoyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66961823
tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane
CID 170977473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 69019989) is tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COc1cc(N)ccc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ISFWJLCGEYJOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(23)22-8-4-5-12(22)10-24-14-9-11(21)6-7-13(14)17(18,19)20/h6-7,9,12H,4-5,8,10,21H2,1-3H3.
What are the key properties of tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69019989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).