3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate

C15H19NO7S — CID 127258683

IUPAC3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate
SMILESCC(O)CC(=O)OC(=O)[C@@H]1CC(OS(=O)(=O)c2ccccc2)CN1
InChIInChI=1S/C15H19NO7S/c1-10(17)7-14(18)22-15(19)13-8-11(9-16-13)23-24(20,21)12-5-3-2-4-6-12/h2-6,10-11,13,16-17H,7-9H2,1H3/t10?,11?,13-/m0/s1
InChIKeyADMJGLNXXUQILD-XIVSLSHWSA-N
MW357.38 g/mol
LogP-0.04
Rot. Bonds6

About 3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate

3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate (PubChem CID 127258683) has the molecular formula C15H19NO7S and a molecular weight of 357.38 g/mol. Its IUPAC name is 3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate
PubChem CID127258683
Molecular FormulaC15H19NO7S
Molecular Weight357.38 g/mol
Exact Mass357.09
IUPAC Name3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate
SMILESCC(O)CC(=O)OC(=O)[C@@H]1CC(OS(=O)(=O)c2ccccc2)CN1
InChIInChI=1S/C15H19NO7S/c1-10(17)7-14(18)22-15(19)13-8-11(9-16-13)23-24(20,21)12-5-3-2-4-6-12/h2-6,10-11,13,16-17H,7-9H2,1H3/t10?,11?,13-/m0/s1
InChIKeyADMJGLNXXUQILD-XIVSLSHWSA-N
XLogP-0.04
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate?
The IUPAC name of 3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate (CID 127258683) is 3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for 3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate?
The canonical SMILES for 3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate is CC(O)CC(=O)OC(=O)[C@@H]1CC(OS(=O)(=O)c2ccccc2)CN1.
What is the InChIKey of 3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate?
The InChIKey is ADMJGLNXXUQILD-XIVSLSHWSA-N. The full InChI is InChI=1S/C15H19NO7S/c1-10(17)7-14(18)22-15(19)13-8-11(9-16-13)23-24(20,21)12-5-3-2-4-6-12/h2-6,10-11,13,16-17H,7-9H2,1H3/t10?,11?,13-/m0/s1.
What are the key properties of 3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate?
3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate has a molecular weight of 357.38 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 127258683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).