tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate

C17H22F3NO3 — CID 24902819

IUPACtert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H22F3NO3/c1-16(2,3)24-15(22)21-9-8-12(10-21)11-23-14-7-5-4-6-13(14)17(18,19)20/h4-7,12H,8-11H2,1-3H3
InChIKeyCDUICEUGUOMYLO-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 24902819) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID24902819
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nametert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H22F3NO3/c1-16(2,3)24-15(22)21-9-8-12(10-21)11-23-14-7-5-4-6-13(14)17(18,19)20/h4-7,12H,8-11H2,1-3H3
InChIKeyCDUICEUGUOMYLO-UHFFFAOYSA-N
XLogP4.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 169320002
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 19423970
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
tert-butyl (3R)-3-[(2-oxo-2-pyridin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171364

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 24902819) is tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccccc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is CDUICEUGUOMYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-16(2,3)24-15(22)21-9-8-12(10-21)11-23-14-7-5-4-6-13(14)17(18,19)20/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24902819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).