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

C12H20FNO5 — CID 118019739

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(F)(CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO5/c1-11(2,3)19-10(17)14-6-12(13,7-15)5-8(14)9(16)18-4/h8,15H,5-7H2,1-4H3/t8-,12?/m0/s1
InChIKeyYBQQOPLHABYVSG-KBPLZSHQSA-N
MW277.29 g/mol
LogP0.87
Rot. Bonds2

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

1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 118019739) has the molecular formula C12H20FNO5 and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID118019739
Molecular FormulaC12H20FNO5
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(F)(CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO5/c1-11(2,3)19-10(17)14-6-12(13,7-15)5-8(14)9(16)18-4/h8,15H,5-7H2,1-4H3/t8-,12?/m0/s1
InChIKeyYBQQOPLHABYVSG-KBPLZSHQSA-N
XLogP0.87
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 50.87
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-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (CID 118019739) is 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(F)(CO)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is YBQQOPLHABYVSG-KBPLZSHQSA-N. The full InChI is InChI=1S/C12H20FNO5/c1-11(2,3)19-10(17)14-6-12(13,7-15)5-8(14)9(16)18-4/h8,15H,5-7H2,1-4H3/t8-,12?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 277.29 g/mol, XLogP of 0.87, 2 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-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118019739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).