(3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid

C11H13NO4S — CID 97184046

IUPAC(3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO4S/c13-11(14)9-6-12-7-10(9)17(15,16)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1
InChIKeyVAJXRGPYRSZGMT-ZJUUUORDSA-N
MW255.29 g/mol
LogP0.13
Rot. Bonds3

About (3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 97184046) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID97184046
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO4S/c13-11(14)9-6-12-7-10(9)17(15,16)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1
InChIKeyVAJXRGPYRSZGMT-ZJUUUORDSA-N
XLogP0.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
(1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid
CID 92801240
4-benzoylpyrrolidine-3-carboxylic acid
CID 3573006
4-methylsulfonylpyrrolidine-3-carboxylic acid
CID 105446919
(3R,4R)-4-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 57367804
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate
CID 10891822
(1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate
CID 11921533
(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
CID 164781537
azetidin-3-yl(benzenesulfonyl)carbamic acid
CID 68809801
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid (CID 97184046) is (3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CNC[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VAJXRGPYRSZGMT-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(14)9-6-12-7-10(9)17(15,16)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1.
What are the key properties of (3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 97184046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).