butan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate

C13H15F6NO5 — CID 22217302

IUPACbutan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
SMILESCCC(C)OC(=O)[C@@H]1CC(OC(=O)C(F)(F)F)CN1C(=O)C(F)(F)F
InChIInChI=1S/C13H15F6NO5/c1-3-6(2)24-9(21)8-4-7(25-11(23)13(17,18)19)5-20(8)10(22)12(14,15)16/h6-8H,3-5H2,1-2H3/t6?,7?,8-/m0/s1
InChIKeyPFFCTDHNBPQMJY-RRQHEKLDSA-N
MW379.25 g/mol
LogP1.97
Rot. Bonds4

About butan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate

butan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate (PubChem CID 22217302) has the molecular formula C13H15F6NO5 and a molecular weight of 379.25 g/mol. Its IUPAC name is butan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
PubChem CID22217302
Molecular FormulaC13H15F6NO5
Molecular Weight379.25 g/mol
Exact Mass379.09
IUPAC Namebutan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
SMILESCCC(C)OC(=O)[C@@H]1CC(OC(=O)C(F)(F)F)CN1C(=O)C(F)(F)F
InChIInChI=1S/C13H15F6NO5/c1-3-6(2)24-9(21)8-4-7(25-11(23)13(17,18)19)5-20(8)10(22)12(14,15)16/h6-8H,3-5H2,1-2H3/t6?,7?,8-/m0/s1
InChIKeyPFFCTDHNBPQMJY-RRQHEKLDSA-N
XLogP1.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
The IUPAC name of butan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate (CID 22217302) is butan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for butan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for butan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate is CCC(C)OC(=O)[C@@H]1CC(OC(=O)C(F)(F)F)CN1C(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
The InChIKey is PFFCTDHNBPQMJY-RRQHEKLDSA-N. The full InChI is InChI=1S/C13H15F6NO5/c1-3-6(2)24-9(21)8-4-7(25-11(23)13(17,18)19)5-20(8)10(22)12(14,15)16/h6-8H,3-5H2,1-2H3/t6?,7?,8-/m0/s1.
What are the key properties of butan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
butan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate has a molecular weight of 379.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (2S)-1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 22217302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).