tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate

C13H19F6NO3 — CID 169312128

IUPACtert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate
SMILESCOC([C@@H]1CCN(C(=O)OC(C)(C)C)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H19F6NO3/c1-10(2,3)23-9(21)20-6-5-8(7-20)11(22-4,12(14,15)16)13(17,18)19/h8H,5-7H2,1-4H3/t8-/m1/s1
InChIKeyJJFPUOJQMFTRHL-MRVPVSSYSA-N
MW351.29 g/mol
LogP3.75
Rot. Bonds2

About tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 169312128) has the molecular formula C13H19F6NO3 and a molecular weight of 351.29 g/mol. Its IUPAC name is tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate
PubChem CID169312128
Molecular FormulaC13H19F6NO3
Molecular Weight351.29 g/mol
Exact Mass351.13
IUPAC Nametert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate
SMILESCOC([C@@H]1CCN(C(=O)OC(C)(C)C)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H19F6NO3/c1-10(2,3)23-9(21)20-6-5-8(7-20)11(22-4,12(14,15)16)13(17,18)19/h8H,5-7H2,1-4H3/t8-/m1/s1
InChIKeyJJFPUOJQMFTRHL-MRVPVSSYSA-N
XLogP3.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride
CID 165093214
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 4-[2-(methylamino)propan-2-yl]piperidine-1-carboxylate
CID 84708894
tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146425628
tert-butyl (3R)-3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146425699
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl 3-[carbamoyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66758447
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl (3R,4R)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 86327283

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate (CID 169312128) is tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate is COC([C@@H]1CCN(C(=O)OC(C)(C)C)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is JJFPUOJQMFTRHL-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H19F6NO3/c1-10(2,3)23-9(21)20-6-5-8(7-20)11(22-4,12(14,15)16)13(17,18)19/h8H,5-7H2,1-4H3/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 351.29 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169312128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).