1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid

C14H18FNO5S — CID 154744979

IUPAC1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C14H18FNO5S/c1-10-4-5-11(8-12(10)15)22(19,20)16-7-3-6-14(16,9-21-2)13(17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyOZASVCNLNDJLHP-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.39
Rot. Bonds5

About 1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid

1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 154744979) has the molecular formula C14H18FNO5S and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID154744979
Molecular FormulaC14H18FNO5S
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Name1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C14H18FNO5S/c1-10-4-5-11(8-12(10)15)22(19,20)16-7-3-6-14(16,9-21-2)13(17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyOZASVCNLNDJLHP-UHFFFAOYSA-N
XLogP1.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 167787662
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 83059060
1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83058888
1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83075489
1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83059045
1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106977459
1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83057892
(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride
CID 159404242
(3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135101396
1-[(3-fluoro-4-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43361594
N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 60539728
1-[[(3-fluoro-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450133

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (CID 154744979) is 1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is COCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(C)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OZASVCNLNDJLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5S/c1-10-4-5-11(8-12(10)15)22(19,20)16-7-3-6-14(16,9-21-2)13(17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154744979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).