(2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid

C13H15NO5S — CID 71625064

IUPAC(2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C13H15NO5S/c1-9(15)14-8-11(7-12(14)13(16)17)20(18,19)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyRFFNBFAPRVLCJV-NEPJUHHUSA-N
MW297.33 g/mol
LogP0.53
Rot. Bonds3

About (2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 71625064) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID71625064
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C13H15NO5S/c1-9(15)14-8-11(7-12(14)13(16)17)20(18,19)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyRFFNBFAPRVLCJV-NEPJUHHUSA-N
XLogP0.53
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid
CID 91572631
(2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 71625199
ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 90890172
(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71624483
3-(benzenesulfonyl)cyclohexane-1-carboxylic acid
CID 115049970
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 68500402
4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid
CID 44783605
(2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid
CID 90739807
(2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 68500218
1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 166530321
(2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid
CID 57315166
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid (CID 71625064) is (2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid is CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RFFNBFAPRVLCJV-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-9(15)14-8-11(7-12(14)13(16)17)20(18,19)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71625064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).