tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate

C16H20FNO4 — CID 54297030

IUPACtert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1COc1ccc(F)cc1
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-12(6-9-14(18)19)10-21-13-7-4-11(17)5-8-13/h4-5,7-8,12H,6,9-10H2,1-3H3
InChIKeySBMQYAQLAMWKSE-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate

tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 54297030) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID54297030
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Nametert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1COc1ccc(F)cc1
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-12(6-9-14(18)19)10-21-13-7-4-11(17)5-8-13/h4-5,7-8,12H,6,9-10H2,1-3H3
InChIKeySBMQYAQLAMWKSE-UHFFFAOYSA-N
XLogP3.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
CID 89281797
tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate
CID 70110115
tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154623415
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 86635158
methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate
CID 58992788
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate
CID 58778563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate (CID 54297030) is tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCC1COc1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is SBMQYAQLAMWKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-12(6-9-14(18)19)10-21-13-7-4-11(17)5-8-13/h4-5,7-8,12H,6,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate?
tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 54297030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).