tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

C15H20FNO4S — CID 72660054

IUPACtert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO4S/c1-15(2,3)21-14(18)17-9-8-13(10-17)22(19,20)12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3
InChIKeySRDWIHGJVMGGGW-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 72660054) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
PubChem CID72660054
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Nametert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO4S/c1-15(2,3)21-14(18)17-9-8-13(10-17)22(19,20)12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3
InChIKeySRDWIHGJVMGGGW-UHFFFAOYSA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-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

1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 145183939
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206
tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989183
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634303
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989216
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97171851
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl (3R)-3-(3-methylpyrazin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (CID 72660054) is tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The InChIKey is SRDWIHGJVMGGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-15(2,3)21-14(18)17-9-8-13(10-17)22(19,20)12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 329.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 72660054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).