2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid

C13H16FNO5S — CID 166295750

IUPAC2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CN(S(=O)(=O)c2cc(C)cc(F)c2)C1
InChIInChI=1S/C13H16FNO5S/c1-8-3-10(14)5-11(4-8)21(18,19)15-6-9(7-15)12(20-2)13(16)17/h3-5,9,12H,6-7H2,1-2H3,(H,16,17)
InChIKeyUSXSAPZRWVSMEO-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.85
Rot. Bonds5

About 2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid

2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid (PubChem CID 166295750) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid
PubChem CID166295750
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CN(S(=O)(=O)c2cc(C)cc(F)c2)C1
InChIInChI=1S/C13H16FNO5S/c1-8-3-10(14)5-11(4-8)21(18,19)15-6-9(7-15)12(20-2)13(16)17/h3-5,9,12H,6-7H2,1-2H3,(H,16,17)
InChIKeyUSXSAPZRWVSMEO-UHFFFAOYSA-N
XLogP0.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid
CID 138006425
2-[1-(2-chlorofuran-3-yl)sulfonylazetidin-3-yl]-2-methoxyacetic acid
CID 166295773
2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681738
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
(2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 166283295
(3R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-amine
CID 119962853
(1R)-1-[(3R)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol
CID 97239679
(1S)-1-[(3S)-1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanol
CID 97239680
2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681809
2-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetic acid
CID 166292077
(1R)-1-cyclopropyl-2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 97039300
(3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
CID 126840748

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid?
The IUPAC name of 2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid (CID 166295750) is 2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid?
The canonical SMILES for 2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid is COC(C(=O)O)C1CN(S(=O)(=O)c2cc(C)cc(F)c2)C1.
What is the InChIKey of 2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid?
The InChIKey is USXSAPZRWVSMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8-3-10(14)5-11(4-8)21(18,19)15-6-9(7-15)12(20-2)13(16)17/h3-5,9,12H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid?
2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid has a molecular weight of 317.34 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid is sourced from PubChem (CID 166295750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).