tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate

C13H21FN2O5S — CID 168675053

IUPACtert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C13H21FN2O5S/c1-13(2,3)21-12(18)15-6-10(7-15)16-5-9(4-11(16)17)8-22(14,19)20/h9-10H,4-8H2,1-3H3
InChIKeyNGUBNOHWPLBRAB-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.75
Rot. Bonds3

About tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate (PubChem CID 168675053) has the molecular formula C13H21FN2O5S and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
PubChem CID168675053
Molecular FormulaC13H21FN2O5S
Molecular Weight336.39 g/mol
Exact Mass336.12
IUPAC Nametert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C13H21FN2O5S/c1-13(2,3)21-12(18)15-6-10(7-15)16-5-9(4-11(16)17)8-22(14,19)20/h9-10H,4-8H2,1-3H3
InChIKeyNGUBNOHWPLBRAB-UHFFFAOYSA-N
XLogP0.75
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168680158
tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168655818
tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate
CID 168711018
tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 168675080
tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate
CID 168683864
tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168506489
[1-(oxetan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676359
tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168506428
tert-butyl 2-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 168674677
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid
CID 168675038
(3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168674692
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168674669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate (CID 168675053) is tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CC(CS(=O)(=O)F)CC2=O)C1.
What is the InChIKey of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
The InChIKey is NGUBNOHWPLBRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O5S/c1-13(2,3)21-12(18)15-6-10(7-15)16-5-9(4-11(16)17)8-22(14,19)20/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 168675053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).