tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate

C10H17F2NO2 — CID 171704383

IUPACtert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CF)C1
InChIInChI=1S/C10H17F2NO2/c1-9(2,3)15-8(14)13-5-4-10(12,6-11)7-13/h4-7H2,1-3H3
InChIKeyMLFPPHDWVPXKNP-UHFFFAOYSA-N
MW221.25 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate

tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 171704383) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID171704383
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Nametert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CF)C1
InChIInChI=1S/C10H17F2NO2/c1-9(2,3)15-8(14)13-5-4-10(12,6-11)7-13/h4-7H2,1-3H3
InChIKeyMLFPPHDWVPXKNP-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-(chlorooxymethyl)-4-fluoropiperidine-1-carboxylate
CID 70885046
tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate
CID 157060263
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
tert-butyl 6-methyl-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 167717811
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl (4R)-3,3-difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 97290046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate (CID 171704383) is tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CF)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is MLFPPHDWVPXKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-9(2,3)15-8(14)13-5-4-10(12,6-11)7-13/h4-7H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 221.25 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 171704383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).