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

C15H20FNO3S — CID 134374319

IUPACtert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO3S/c1-15(2,3)20-14(18)17-9-8-13(10-17)21(19)12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3
InChIKeyMCMSBHJRCSTKQD-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.94
Rot. Bonds2

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

tert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate (PubChem CID 134374319) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate
PubChem CID134374319
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Nametert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO3S/c1-15(2,3)20-14(18)17-9-8-13(10-17)21(19)12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3
InChIKeyMCMSBHJRCSTKQD-UHFFFAOYSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 57393121
1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
2-(p-fluorophenylthio)-1-[(S)-3-(methylthio)-1-pyrrolidinyl]-1-ethanone
CID 97427187
Tert-butyl 4-(phenylthio)piperidine-1-carboxylate
CID 10589836
Tert-butyl 4-(phenylsulfonyl)piperidine-1-carboxylate
CID 11067343
tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979798
tert-butyl (4S)-4-[(S)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979799
Tert-butyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylpyrrolidine-1-carboxylate
CID 163297752
Tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate
CID 164671381
Ethyl 2-((phenylsulfonyl)methyl)pyrrolidine-1-carboxylate
CID 71805871
2-(Phenylsulfinyl)-1-(1-pyrrolidinyl)ethanone
CID 14383197
tert-Butyl 3-(phenylthio)azetidine-1-carboxylate
CID 89768689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate (CID 134374319) is tert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate?
The InChIKey is MCMSBHJRCSTKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-15(2,3)20-14(18)17-9-8-13(10-17)21(19)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)sulfinylpyrrolidine-1-carboxylate?
tert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134374319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).