(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

C13H16FNO4S — CID 129467066

IUPAC(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC[C@](C)(C(=O)O)C2)ccc1F
InChIInChI=1S/C13H16FNO4S/c1-9-7-10(3-4-11(9)14)20(18,19)15-6-5-13(2,8-15)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyKSGHNSHEMODHOE-ZDUSSCGKSA-N
MW301.34 g/mol
LogP1.62
Rot. Bonds3

About (3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 129467066) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is (3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
PubChem CID129467066
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC[C@](C)(C(=O)O)C2)ccc1F
InChIInChI=1S/C13H16FNO4S/c1-9-7-10(3-4-11(9)14)20(18,19)15-6-5-13(2,8-15)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyKSGHNSHEMODHOE-ZDUSSCGKSA-N
XLogP1.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-3-methylphenyl)sulfonyl-N,N,3-trimethylpyrrolidin-3-amine
CID 136574383
1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63146157
1-(4-fluoro-3-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-ol
CID 167803282
3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55164804
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
3-methyl-1-(1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149089
methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818499
1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149083
1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149274
3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122071011
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (CID 129467066) is (3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is Cc1cc(S(=O)(=O)N2CC[C@](C)(C(=O)O)C2)ccc1F.
What is the InChIKey of (3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KSGHNSHEMODHOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-9-7-10(3-4-11(9)14)20(18,19)15-6-5-13(2,8-15)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129467066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).