[(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate

C14H18N2O5S — CID 54284070

IUPAC[(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate
SMILESCC(=O)N1CC(OS(=O)(=O)c2ccc(C)cc2)C[C@H]1C(N)=O
InChIInChI=1S/C14H18N2O5S/c1-9-3-5-12(6-4-9)22(19,20)21-11-7-13(14(15)18)16(8-11)10(2)17/h3-6,11,13H,7-8H2,1-2H3,(H2,15,18)/t11?,13-/m0/s1
InChIKeyRSVRPRACKLQODX-YUZLPWPTSA-N
MW326.37 g/mol
LogP0.18
Rot. Bonds4

About [(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate

[(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate (PubChem CID 54284070) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is [(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate
PubChem CID54284070
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name[(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate
SMILESCC(=O)N1CC(OS(=O)(=O)c2ccc(C)cc2)C[C@H]1C(N)=O
InChIInChI=1S/C14H18N2O5S/c1-9-3-5-12(6-4-9)22(19,20)21-11-7-13(14(15)18)16(8-11)10(2)17/h3-6,11,13H,7-8H2,1-2H3,(H2,15,18)/t11?,13-/m0/s1
InChIKeyRSVRPRACKLQODX-YUZLPWPTSA-N
XLogP0.18
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.18
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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Frequently Asked Questions

What is the IUPAC name of [(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate (CID 54284070) is [(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate is CC(=O)N1CC(OS(=O)(=O)c2ccc(C)cc2)C[C@H]1C(N)=O.
What is the InChIKey of [(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate?
The InChIKey is RSVRPRACKLQODX-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-9-3-5-12(6-4-9)22(19,20)21-11-7-13(14(15)18)16(8-11)10(2)17/h3-6,11,13H,7-8H2,1-2H3,(H2,15,18)/t11?,13-/m0/s1.
What are the key properties of [(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate?
[(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate has a molecular weight of 326.37 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-1-acetyl-5-carbamoylpyrrolidin-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54284070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).