tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate

C11H20FNO3 — CID 135240450

IUPACtert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@]1(C)CO
InChIInChI=1S/C11H20FNO3/c1-10(2,3)16-9(15)13-6-8(12)5-11(13,4)7-14/h8,14H,5-7H2,1-4H3/t8-,11-/m0/s1
InChIKeyZNQRBKMZTHEYFL-KWQFWETISA-N
MW233.28 g/mol
LogP1.72
Rot. Bonds1

About tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 135240450) has the molecular formula C11H20FNO3 and a molecular weight of 233.28 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
PubChem CID135240450
Molecular FormulaC11H20FNO3
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@]1(C)CO
InChIInChI=1S/C11H20FNO3/c1-10(2,3)16-9(15)13-6-8(12)5-11(13,4)7-14/h8,14H,5-7H2,1-4H3/t8-,11-/m0/s1
InChIKeyZNQRBKMZTHEYFL-KWQFWETISA-N
XLogP1.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate (CID 135240450) is tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@]1(C)CO.
What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is ZNQRBKMZTHEYFL-KWQFWETISA-N. The full InChI is InChI=1S/C11H20FNO3/c1-10(2,3)16-9(15)13-6-8(12)5-11(13,4)7-14/h8,14H,5-7H2,1-4H3/t8-,11-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 233.28 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-fluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135240450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).