[5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride

C13H13FN2O5S — CID 168677031

IUPAC[5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1COc2ccc(N3CC(CS(=O)(=O)F)CC3=O)cc2N1
InChIInChI=1S/C13H13FN2O5S/c14-22(19,20)7-8-3-13(18)16(5-8)9-1-2-11-10(4-9)15-12(17)6-21-11/h1-2,4,8H,3,5-7H2,(H,15,17)
InChIKeyJMNMHRGBGBLACB-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.67
Rot. Bonds3

About [5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride

[5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677031) has the molecular formula C13H13FN2O5S and a molecular weight of 328.32 g/mol. Its IUPAC name is [5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677031
Molecular FormulaC13H13FN2O5S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Name[5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1COc2ccc(N3CC(CS(=O)(=O)F)CC3=O)cc2N1
InChIInChI=1S/C13H13FN2O5S/c14-22(19,20)7-8-3-13(18)16(5-8)9-1-2-11-10(4-9)15-12(17)6-21-11/h1-2,4,8H,3,5-7H2,(H,15,17)
InChIKeyJMNMHRGBGBLACB-UHFFFAOYSA-N
XLogP0.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-oxo-1-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677002
6-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one
CID 66736971
[1-(2,3-dimethylquinoxalin-6-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675834
[5-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)pyrrolidin-3-yl]methanesulfonamide
CID 168683059
[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 87130130
[1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675238
[1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676311
[1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677044
[5-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677693
6-[(5R)-5-(3-aminopropyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one
CID 66737212
[1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676012
[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682505

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677031) is [5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is O=C1COc2ccc(N3CC(CS(=O)(=O)F)CC3=O)cc2N1.
What is the InChIKey of [5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is JMNMHRGBGBLACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5S/c14-22(19,20)7-8-3-13(18)16(5-8)9-1-2-11-10(4-9)15-12(17)6-21-11/h1-2,4,8H,3,5-7H2,(H,15,17).
What are the key properties of [5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 328.32 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).