1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

C13H22FNO5 — CID 169198591

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](F)(CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO5/c1-5-19-10(17)9-6-13(14,8-16)7-15(9)11(18)20-12(2,3)4/h9,16H,5-8H2,1-4H3/t9-,13+/m0/s1
InChIKeyXNFXUMBVGOOUJN-TVQRCGJNSA-N
MW291.32 g/mol
LogP1.26
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 169198591) has the molecular formula C13H22FNO5 and a molecular weight of 291.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID169198591
Molecular FormulaC13H22FNO5
Molecular Weight291.32 g/mol
Exact Mass291.15
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](F)(CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO5/c1-5-19-10(17)9-6-13(14,8-16)7-15(9)11(18)20-12(2,3)4/h9,16H,5-8H2,1-4H3/t9-,13+/m0/s1
InChIKeyXNFXUMBVGOOUJN-TVQRCGJNSA-N
XLogP1.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (CID 169198591) is 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@](F)(CO)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is XNFXUMBVGOOUJN-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H22FNO5/c1-5-19-10(17)9-6-13(14,8-16)7-15(9)11(18)20-12(2,3)4/h9,16H,5-8H2,1-4H3/t9-,13+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 291.32 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169198591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).