1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C14H18FNO3S — CID 168713526

IUPAC1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC(C)(C)c1cccc(N2CC(S(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C14H18FNO3S/c1-14(2,3)10-5-4-6-11(7-10)16-9-12(8-13(16)17)20(15,18)19/h4-7,12H,8-9H2,1-3H3
InChIKeyHJDMSYVXMGXXKV-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.39
Rot. Bonds2

About 1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713526) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713526
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC(C)(C)c1cccc(N2CC(S(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C14H18FNO3S/c1-14(2,3)10-5-4-6-11(7-10)16-9-12(8-13(16)17)20(15,18)19/h4-7,12H,8-9H2,1-3H3
InChIKeyHJDMSYVXMGXXKV-UHFFFAOYSA-N
XLogP2.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713435
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991
1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714313
1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715960
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714406
1-(2,6-dibromo-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715899
1-(4-amino-3,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715550
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715950

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713526) is 1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is CC(C)(C)c1cccc(N2CC(S(=O)(=O)F)CC2=O)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is HJDMSYVXMGXXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-14(2,3)10-5-4-6-11(7-10)16-9-12(8-13(16)17)20(15,18)19/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 299.37 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).