benzenesulfonyl pyrrolidine-2-carboxylate

C11H13NO4S — CID 54547864

IUPACbenzenesulfonyl pyrrolidine-2-carboxylate
SMILESO=C(OS(=O)(=O)c1ccccc1)C1CCCN1
InChIInChI=1S/C11H13NO4S/c13-11(10-7-4-8-12-10)16-17(14,15)9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2
InChIKeyZHUXSLCLAOFFJS-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.67
Rot. Bonds3

About benzenesulfonyl pyrrolidine-2-carboxylate

benzenesulfonyl pyrrolidine-2-carboxylate (PubChem CID 54547864) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is benzenesulfonyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzenesulfonyl pyrrolidine-2-carboxylate
PubChem CID54547864
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Namebenzenesulfonyl pyrrolidine-2-carboxylate
SMILESO=C(OS(=O)(=O)c1ccccc1)C1CCCN1
InChIInChI=1S/C11H13NO4S/c13-11(10-7-4-8-12-10)16-17(14,15)9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2
InChIKeyZHUXSLCLAOFFJS-UHFFFAOYSA-N
XLogP0.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate
CID 87883244
N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate
CID 74764862
2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate
CID 88805438
(2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate
CID 91093438
2-[methyl(diphenyl)-λ4-sulfanyl]-1-pyrrolidin-2-ylethanone
CID 169145096
(2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate
CID 87857966
(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797267
2-phenoxyethyl pyrrolidine-2-carboxylate
CID 61302272
phenyl(piperidin-2-yl)methanone
CID 19772085
9H-fluoren-9-yl (2S)-pyrrolidine-2-carboxylate
CID 175310399
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797204

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl pyrrolidine-2-carboxylate?
The IUPAC name of benzenesulfonyl pyrrolidine-2-carboxylate (CID 54547864) is benzenesulfonyl pyrrolidine-2-carboxylate.
What is the SMILES notation for benzenesulfonyl pyrrolidine-2-carboxylate?
The canonical SMILES for benzenesulfonyl pyrrolidine-2-carboxylate is O=C(OS(=O)(=O)c1ccccc1)C1CCCN1.
What is the InChIKey of benzenesulfonyl pyrrolidine-2-carboxylate?
The InChIKey is ZHUXSLCLAOFFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(10-7-4-8-12-10)16-17(14,15)9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2.
What are the key properties of benzenesulfonyl pyrrolidine-2-carboxylate?
benzenesulfonyl pyrrolidine-2-carboxylate has a molecular weight of 255.29 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 54547864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).