tert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate

C15H25F2NO4 — CID 118102862

IUPACtert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(C)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO4/c1-6-21-12(19)7-10(2)11-8-15(16,17)9-18(11)13(20)22-14(3,4)5/h10-11H,6-9H2,1-5H3/t10?,11-/m0/s1
InChIKeyXGXZUTAORIILNP-DTIOYNMSSA-N
MW321.36 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 118102862) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID118102862
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Nametert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(C)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO4/c1-6-21-12(19)7-10(2)11-8-15(16,17)9-18(11)13(20)22-14(3,4)5/h10-11H,6-9H2,1-5H3/t10?,11-/m0/s1
InChIKeyXGXZUTAORIILNP-DTIOYNMSSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate (CID 118102862) is tert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate is CCOC(=O)CC(C)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is XGXZUTAORIILNP-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-6-21-12(19)7-10(2)11-8-15(16,17)9-18(11)13(20)22-14(3,4)5/h10-11H,6-9H2,1-5H3/t10?,11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 321.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118102862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).