(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C12H14FNO5S — CID 64712338

IUPAC(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1F
InChIInChI=1S/C12H14FNO5S/c1-7-2-3-9(5-10(7)13)20(18,19)14-6-8(15)4-11(14)12(16)17/h2-3,5,8,11,15H,4,6H2,1H3,(H,16,17)/t8-,11-/m0/s1
InChIKeyZKSXWOSUUUKQFU-KWQFWETISA-N
MW303.31 g/mol
LogP0.34
Rot. Bonds3

About (2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64712338) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is (2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64712338
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1F
InChIInChI=1S/C12H14FNO5S/c1-7-2-3-9(5-10(7)13)20(18,19)14-6-8(15)4-11(14)12(16)17/h2-3,5,8,11,15H,4,6H2,1H3,(H,16,17)/t8-,11-/m0/s1
InChIKeyZKSXWOSUUUKQFU-KWQFWETISA-N
XLogP0.34
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902
1-(3-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43241328
(2R,4R)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000929
(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 45291241
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
(2S,4S)-1-(3,5-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712843
(2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 98817856
4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 131650910
(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 2424187
(2R,4R)-1-(2,6-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999632
(2S,4R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841637
1-(2,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43089772

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 64712338) is (2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1F.
What is the InChIKey of (2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ZKSXWOSUUUKQFU-KWQFWETISA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-7-2-3-9(5-10(7)13)20(18,19)14-6-8(15)4-11(14)12(16)17/h2-3,5,8,11,15H,4,6H2,1H3,(H,16,17)/t8-,11-/m0/s1.
What are the key properties of (2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64712338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).