2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate

C19H25NO6S — CID 12050240

IUPAC2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25NO6S/c1-19(2,3)16(21)17(22)20-11-7-10-15(20)18(23)26-12-13-27(24,25)14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyOHBZCWHVSCNTPY-HNNXBMFYSA-N
MW395.48 g/mol
LogP1.61
Rot. Bonds6

About 2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate

2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate (PubChem CID 12050240) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate
PubChem CID12050240
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Name2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25NO6S/c1-19(2,3)16(21)17(22)20-11-7-10-15(20)18(23)26-12-13-27(24,25)14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyOHBZCWHVSCNTPY-HNNXBMFYSA-N
XLogP1.61
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate (CID 12050240) is 2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate is CC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is OHBZCWHVSCNTPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-19(2,3)16(21)17(22)20-11-7-10-15(20)18(23)26-12-13-27(24,25)14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate?
2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 12050240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).