tert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate

C12H22FNO3 — CID 118102959

IUPACtert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C(C)(C)C1CO
InChIInChI=1S/C12H22FNO3/c1-11(2,3)17-10(16)14-6-8(13)12(4,5)9(14)7-15/h8-9,15H,6-7H2,1-5H3
InChIKeyCVHIWYGKZDDFNQ-UHFFFAOYSA-N
MW247.31 g/mol
LogP1.96
Rot. Bonds1

About tert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 118102959) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate
PubChem CID118102959
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Nametert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C(C)(C)C1CO
InChIInChI=1S/C12H22FNO3/c1-11(2,3)17-10(16)14-6-8(13)12(4,5)9(14)7-15/h8-9,15H,6-7H2,1-5H3
InChIKeyCVHIWYGKZDDFNQ-UHFFFAOYSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate (CID 118102959) is tert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)C(C)(C)C1CO.
What is the InChIKey of tert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate?
The InChIKey is CVHIWYGKZDDFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-11(2,3)17-10(16)14-6-8(13)12(4,5)9(14)7-15/h8-9,15H,6-7H2,1-5H3.
What are the key properties of tert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 247.31 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-2-(hydroxymethyl)-3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118102959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).