tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

C12H20F3NO3 — CID 102537931

IUPACtert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(C)(O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-10(2,3)19-9(17)16-7-5-6-8(16)11(4,18)12(13,14)15/h8,18H,5-7H2,1-4H3
InChIKeyCNUATRJWOWFKNQ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.70
Rot. Bonds1

About tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 102537931) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
PubChem CID102537931
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nametert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(C)(O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-10(2,3)19-9(17)16-7-5-6-8(16)11(4,18)12(13,14)15/h8,18H,5-7H2,1-4H3
InChIKeyCNUATRJWOWFKNQ-UHFFFAOYSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 102537943
tert-butyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 175441419
tert-butyl (2S)-2-[(1R)-1-cyclopentyl-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 147955104
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 101333766
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
tert-butyl (2S)-2-(3-hydroxypentan-3-yl)pyrrolidine-1-carboxylate;3-cyclopentylpentan-3-ol;methane;sulfane
CID 167579710
tert-butyl (2S)-2-(methylamino)pyrrolidine-1-carboxylate
CID 68972263
[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]boronic acid
CID 46856373
tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11276298
(2S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 57368640
(3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 45358665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (CID 102537931) is tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(C)(O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is CNUATRJWOWFKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-10(2,3)19-9(17)16-7-5-6-8(16)11(4,18)12(13,14)15/h8,18H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102537931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).