tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate

C11H20FNO3 — CID 138112305

IUPACtert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C[C@@]1(F)CO
InChIInChI=1S/C11H20FNO3/c1-8-5-13(6-11(8,12)7-14)9(15)16-10(2,3)4/h8,14H,5-7H2,1-4H3/t8?,11-/m1/s1
InChIKeyQOKZNPCLYAZHLP-QHDYGNBISA-N
MW233.28 g/mol
LogP1.57
Rot. Bonds1

About tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate

tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 138112305) has the molecular formula C11H20FNO3 and a molecular weight of 233.28 g/mol. Its IUPAC name is tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID138112305
Molecular FormulaC11H20FNO3
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Nametert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C[C@@]1(F)CO
InChIInChI=1S/C11H20FNO3/c1-8-5-13(6-11(8,12)7-14)9(15)16-10(2,3)4/h8,14H,5-7H2,1-4H3/t8?,11-/m1/s1
InChIKeyQOKZNPCLYAZHLP-QHDYGNBISA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 96896254
tert-butyl (3R,4R)-3-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634045
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634412
tert-butyl (1R,5S)-6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175936343
tert-butyl 6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 146464347
tert-butyl 4-hydroxy-3,4,5-trimethylpiperidine-1-carboxylate
CID 162451549
tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate
CID 167458306
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
CID 175205474
tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
CID 155820839
tert-butyl (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 131228157

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate (CID 138112305) is tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)C[C@@]1(F)CO.
What is the InChIKey of tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is QOKZNPCLYAZHLP-QHDYGNBISA-N. The full InChI is InChI=1S/C11H20FNO3/c1-8-5-13(6-11(8,12)7-14)9(15)16-10(2,3)4/h8,14H,5-7H2,1-4H3/t8?,11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 233.28 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 138112305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).