tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate

C18H24F3NO3 — CID 66643189

IUPACtert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate
SMILESCN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24F3NO3/c1-17(2,3)25-16(23)14-10-12(18(19,20)21)7-8-15(14)24-11-13-6-5-9-22(13)4/h7-8,10,13H,5-6,9,11H2,1-4H3/t13-/m0/s1
InChIKeyVMHARSLSSIETIM-ZDUSSCGKSA-N
MW359.39 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate

tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate (PubChem CID 66643189) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate
PubChem CID66643189
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Nametert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate
SMILESCN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24F3NO3/c1-17(2,3)25-16(23)14-10-12(18(19,20)21)7-8-15(14)24-11-13-6-5-9-22(13)4/h7-8,10,13H,5-6,9,11H2,1-4H3/t13-/m0/s1
InChIKeyVMHARSLSSIETIM-ZDUSSCGKSA-N
XLogP4.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-tert-butyl-3-(cyclobutylmethyl)-1,3-oxazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643171
N-[5-tert-butyl-3-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 46833526
2-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(trifluoromethyl)aniline
CID 150636929
2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 87348036
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 170367933
N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazolidin-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643063
methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate
CID 58575050
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
3-fluoro-4-[(1-methylpiperidin-2-yl)methoxy]benzoic acid
CID 65469618
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate (CID 66643189) is tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate is CN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate?
The InChIKey is VMHARSLSSIETIM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-17(2,3)25-16(23)14-10-12(18(19,20)21)7-8-15(14)24-11-13-6-5-9-22(13)4/h7-8,10,13H,5-6,9,11H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate?
tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate has a molecular weight of 359.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 66643189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).