tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

C15H19ClFNO4S — CID 67496063

IUPACtert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H19ClFNO4S/c1-15(2,3)22-14(19)18-7-6-11(9-18)23(20,21)13-5-4-10(17)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyAAQPULUFQZZGDP-UHFFFAOYSA-N
MW363.84 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 67496063) has the molecular formula C15H19ClFNO4S and a molecular weight of 363.84 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
PubChem CID67496063
Molecular FormulaC15H19ClFNO4S
Molecular Weight363.84 g/mol
Exact Mass363.07
IUPAC Nametert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H19ClFNO4S/c1-15(2,3)22-14(19)18-7-6-11(9-18)23(20,21)13-5-4-10(17)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyAAQPULUFQZZGDP-UHFFFAOYSA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (CID 67496063) is tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The InChIKey is AAQPULUFQZZGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO4S/c1-15(2,3)22-14(19)18-7-6-11(9-18)23(20,21)13-5-4-10(17)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 363.84 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67496063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).