tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

C12H20F3NO3 — CID 70646866

IUPACtert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(CO)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-6-4-5-9(16)8(7-17)12(13,14)15/h8-9,17H,4-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyHCHMTTDUMKKEHB-GKAPJAKFSA-N
MW283.29 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 70646866) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
PubChem CID70646866
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nametert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(CO)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-6-4-5-9(16)8(7-17)12(13,14)15/h8-9,17H,4-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyHCHMTTDUMKKEHB-GKAPJAKFSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (CID 70646866) is tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(CO)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is HCHMTTDUMKKEHB-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-6-4-5-9(16)8(7-17)12(13,14)15/h8-9,17H,4-7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70646866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).