2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

C19H25NO6S — CID 12050239

IUPAC2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CC(=O)C(=O)N1CCC[C@H]1C(=O)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25NO6S/c1-14(2)13-17(21)18(22)20-10-6-9-16(20)19(23)26-11-12-27(24,25)15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/t16-/m0/s1
InChIKeyMWKDWLUBJYUDKU-INIZCTEOSA-N
MW395.48 g/mol
LogP1.61
Rot. Bonds8

About 2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (PubChem CID 12050239) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
PubChem CID12050239
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Name2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CC(=O)C(=O)N1CCC[C@H]1C(=O)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25NO6S/c1-14(2)13-17(21)18(22)20-10-6-9-16(20)19(23)26-11-12-27(24,25)15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/t16-/m0/s1
InChIKeyMWKDWLUBJYUDKU-INIZCTEOSA-N
XLogP1.61
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
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-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (CID 12050239) is 2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is CC(C)CC(=O)C(=O)N1CCC[C@H]1C(=O)OCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The InChIKey is MWKDWLUBJYUDKU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-14(2)13-17(21)18(22)20-10-6-9-16(20)19(23)26-11-12-27(24,25)15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 1.61, 8 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-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 12050239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).