tert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate

C19H26F3NO2 — CID 46904867

IUPACtert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC1(C)CC(Cc2cccc(C(F)(F)F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26F3NO2/c1-17(2,3)25-16(24)23-12-18(4,5)11-15(23)10-13-7-6-8-14(9-13)19(20,21)22/h6-9,15H,10-12H2,1-5H3
InChIKeyNCULFWVXMCNCLQ-UHFFFAOYSA-N
MW357.42 g/mol
LogP5.28
Rot. Bonds2

About tert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 46904867) has the molecular formula C19H26F3NO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is tert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID46904867
Molecular FormulaC19H26F3NO2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Nametert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC1(C)CC(Cc2cccc(C(F)(F)F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26F3NO2/c1-17(2,3)25-16(24)23-12-18(4,5)11-15(23)10-13-7-6-8-14(9-13)19(20,21)22/h6-9,15H,10-12H2,1-5H3
InChIKeyNCULFWVXMCNCLQ-UHFFFAOYSA-N
XLogP5.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

US10030020, Example 152
CID 132114588
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
Tert-butyl 3-(4-(trifluoromethyl)benzyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 46210375
Tert-butyl 4,4-dimethyl-2-(2-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 53383673
tert-Butyl 4-(aminomethyl)-4-[3-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86277729
1-tert-Butoxycarbonyl-4fluoro-4-[2-(4-fluorophenyl)ethyl]piperidine
CID 10687516
tert-butyl (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 11097458
tert-Butyl 2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 15189982
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
Tert-butyl (2S)-2-(3-fluoro-4-methylbenzyl)pyrrolidine-1-carboxylate
CID 58581220
(R)-tert-butyl 2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 66847700
tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 121333367

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate (CID 46904867) is tert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate is CC1(C)CC(Cc2cccc(C(F)(F)F)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NCULFWVXMCNCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO2/c1-17(2,3)25-16(24)23-12-18(4,5)11-15(23)10-13-7-6-8-14(9-13)19(20,21)22/h6-9,15H,10-12H2,1-5H3.
What are the key properties of tert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 357.42 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46904867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).