tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane

C20H30F3NO3 — CID 166100670

IUPACtert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1.CCC
InChIInChI=1S/C17H22F3NO3.C3H8/c1-16(2,3)24-15(22)21-9-8-14(10-21)23-11-12-4-6-13(7-5-12)17(18,19)20;1-3-2/h4-7,14H,8-11H2,1-3H3;3H2,1-2H3
InChIKeyJSOXNDJLLZYYEX-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.65
Rot. Bonds3

About tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane

tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane (PubChem CID 166100670) has the molecular formula C20H30F3NO3 and a molecular weight of 389.46 g/mol. Its IUPAC name is tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane.

Molecular Properties

Compound Nametert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
PubChem CID166100670
Molecular FormulaC20H30F3NO3
Molecular Weight389.46 g/mol
Exact Mass389.22
IUPAC Nametert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1.CCC
InChIInChI=1S/C17H22F3NO3.C3H8/c1-16(2,3)24-15(22)21-9-8-14(10-21)23-11-12-4-6-13(7-5-12)17(18,19)20;1-3-2/h4-7,14H,8-11H2,1-3H3;3H2,1-2H3
InChIKeyJSOXNDJLLZYYEX-UHFFFAOYSA-N
XLogP5.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one
CID 166100781
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine
CID 166100916
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772
2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100610
tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 174214698
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine
CID 166100704
3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one
CID 42844101
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane?
The IUPAC name of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane (CID 166100670) is tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane.
What is the SMILES notation for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane?
The canonical SMILES for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane is CC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1.CCC.
What is the InChIKey of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane?
The InChIKey is JSOXNDJLLZYYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3.C3H8/c1-16(2,3)24-15(22)21-9-8-14(10-21)23-11-12-4-6-13(7-5-12)17(18,19)20;1-3-2/h4-7,14H,8-11H2,1-3H3;3H2,1-2H3.
What are the key properties of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane?
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane has a molecular weight of 389.46 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane is sourced from PubChem (CID 166100670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).