tert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate

C16H20F5N3O4 — CID 156774390

IUPACtert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2cnc(C(F)(F)F)nc2)C[C@H]1COC(F)F
InChIInChI=1S/C16H20F5N3O4/c1-15(2,3)28-14(25)24-7-10(4-9(24)8-26-13(17)18)27-11-5-22-12(23-6-11)16(19,20)21/h5-6,9-10,13H,4,7-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyJVNYQYITZSGHQW-UWVGGRQHSA-N
MW413.34 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate (PubChem CID 156774390) has the molecular formula C16H20F5N3O4 and a molecular weight of 413.34 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate
PubChem CID156774390
Molecular FormulaC16H20F5N3O4
Molecular Weight413.34 g/mol
Exact Mass413.14
IUPAC Nametert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2cnc(C(F)(F)F)nc2)C[C@H]1COC(F)F
InChIInChI=1S/C16H20F5N3O4/c1-15(2,3)28-14(25)24-7-10(4-9(24)8-26-13(17)18)27-11-5-22-12(23-6-11)16(19,20)21/h5-6,9-10,13H,4,7-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyJVNYQYITZSGHQW-UWVGGRQHSA-N
XLogP3.49
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate (CID 156774390) is tert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Oc2cnc(C(F)(F)F)nc2)C[C@H]1COC(F)F.
What is the InChIKey of tert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is JVNYQYITZSGHQW-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H20F5N3O4/c1-15(2,3)28-14(25)24-7-10(4-9(24)8-26-13(17)18)27-11-5-22-12(23-6-11)16(19,20)21/h5-6,9-10,13H,4,7-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 413.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(difluoromethoxymethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 156774390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).