(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C13H16FNO5S — CID 122103809

IUPAC(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(F)c1
InChIInChI=1S/C13H16FNO5S/c1-8-6-15(7-10(8)13(16)17)21(18,19)12-4-3-9(20-2)5-11(12)14/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyXFRPCJQHJZSIQO-PSASIEDQSA-N
MW317.34 g/mol
LogP1.18
Rot. Bonds4

About (3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103809) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is (3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103809
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(F)c1
InChIInChI=1S/C13H16FNO5S/c1-8-6-15(7-10(8)13(16)17)21(18,19)12-4-3-9(20-2)5-11(12)14/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyXFRPCJQHJZSIQO-PSASIEDQSA-N
XLogP1.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721388
(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104082
(3S,4S)-1-(2,3-difluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104080
(3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 128977313
(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104004
2-[6-fluoro-1-[(3R,4R)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444608
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline
CID 79188219
(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104073
(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104156
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 59655941
(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104065

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122103809) is (3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is COc1ccc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(F)c1.
What is the InChIKey of (3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XFRPCJQHJZSIQO-PSASIEDQSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8-6-15(7-10(8)13(16)17)21(18,19)12-4-3-9(20-2)5-11(12)14/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)/t8-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).