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

C14H18FNO6S — CID 167747670

IUPAC1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C14H18FNO6S/c1-21-9-14(13(17)18)6-3-7-16(14)23(19,20)10-4-5-11(15)12(8-10)22-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyUUXKWKRMDXJWBK-UHFFFAOYSA-N
MW347.36 g/mol
LogP1.09
Rot. Bonds6

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

1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 167747670) has the molecular formula C14H18FNO6S and a molecular weight of 347.36 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID167747670
Molecular FormulaC14H18FNO6S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C14H18FNO6S/c1-21-9-14(13(17)18)6-3-7-16(14)23(19,20)10-4-5-11(15)12(8-10)22-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyUUXKWKRMDXJWBK-UHFFFAOYSA-N
XLogP1.09
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (CID 167747670) is 1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is COCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(F)c(OC)c1.
What is the InChIKey of 1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UUXKWKRMDXJWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO6S/c1-21-9-14(13(17)18)6-3-7-16(14)23(19,20)10-4-5-11(15)12(8-10)22-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 347.36 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167747670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).