tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate

C17H23F3N2O3 — CID 175242607

IUPACtert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1NCCC1COc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(23)14-10(4-5-22-14)9-24-13-7-11(17(18,19)20)6-12(21)8-13/h6-8,10,14,22H,4-5,9,21H2,1-3H3
InChIKeyWYCFSRFOEPGXLD-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate

tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate (PubChem CID 175242607) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate
PubChem CID175242607
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Nametert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1NCCC1COc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(23)14-10(4-5-22-14)9-24-13-7-11(17(18,19)20)6-12(21)8-13/h6-8,10,14,22H,4-5,9,21H2,1-3H3
InChIKeyWYCFSRFOEPGXLD-UHFFFAOYSA-N
XLogP2.99
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate (CID 175242607) is tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1NCCC1COc1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate?
The InChIKey is WYCFSRFOEPGXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(23)14-10(4-5-22-14)9-24-13-7-11(17(18,19)20)6-12(21)8-13/h6-8,10,14,22H,4-5,9,21H2,1-3H3.
What are the key properties of tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate?
tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 175242607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).