(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid

C11H12FNO4S — CID 125485640

IUPAC(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid
SMILESC[C@H]1C[C@H](C(=O)O)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO4S/c1-7-6-10(11(14)15)13(7)18(16,17)9-4-2-8(12)3-5-9/h2-5,7,10H,6H2,1H3,(H,14,15)/t7-,10+/m0/s1
InChIKeyXRNODLKDNIDXDI-OIBJUYFYSA-N
MW273.28 g/mol
LogP1.06
Rot. Bonds3

About (2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid

(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid (PubChem CID 125485640) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is (2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid
PubChem CID125485640
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid
SMILESC[C@H]1C[C@H](C(=O)O)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO4S/c1-7-6-10(11(14)15)13(7)18(16,17)9-4-2-8(12)3-5-9/h2-5,7,10H,6H2,1H3,(H,14,15)/t7-,10+/m0/s1
InChIKeyXRNODLKDNIDXDI-OIBJUYFYSA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 122489491
(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid
CID 158618436
4,4-difluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 68760287
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde
CID 139563720
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
1-[4-(4-fluorophenyl)sulfonyl-2-phenylpiperazin-1-yl]ethanone
CID 118727891
1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
CID 123960896
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
CID 126506453
(3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid
CID 92570174
cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid
CID 146374926
(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 27521988

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid (CID 125485640) is (2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid is C[C@H]1C[C@H](C(=O)O)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid?
The InChIKey is XRNODLKDNIDXDI-OIBJUYFYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-7-6-10(11(14)15)13(7)18(16,17)9-4-2-8(12)3-5-9/h2-5,7,10H,6H2,1H3,(H,14,15)/t7-,10+/m0/s1.
What are the key properties of (2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid?
(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid is sourced from PubChem (CID 125485640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).