tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate

C11H19F2NO3 — CID 156563341

IUPACtert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(C)(C(F)F)C1
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-5-7(15)11(4,6-14)8(12)13/h7-8,15H,5-6H2,1-4H3
InChIKeyIVIOSPQXAHZSBW-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.87
Rot. Bonds1

About tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate

tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate (PubChem CID 156563341) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate
PubChem CID156563341
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nametert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(C)(C(F)F)C1
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-5-7(15)11(4,6-14)8(12)13/h7-8,15H,5-6H2,1-4H3
InChIKeyIVIOSPQXAHZSBW-UHFFFAOYSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 156631330
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate
CID 167458306
tert-butyl 4-amino-3-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 53417996
tert-butyl (3R,4S)-3-amino-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634407
(3S,5S)-5-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 156592405
tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate
CID 155258945
tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
CID 144626869
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
tert-butyl 2,2-dimethyl-6-propan-2-ylmorpholine-4-carboxylate
CID 171593485
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate (CID 156563341) is tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)C(C)(C(F)F)C1.
What is the InChIKey of tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate?
The InChIKey is IVIOSPQXAHZSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-5-7(15)11(4,6-14)8(12)13/h7-8,15H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate?
tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate has a molecular weight of 251.27 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156563341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).