[(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate

C11H18N2O4S — CID 15086802

IUPAC[(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate
SMILESCN(C)CC#CCN1CC[C@@H](OS(C)(=O)=O)C1=O
InChIInChI=1S/C11H18N2O4S/c1-12(2)7-4-5-8-13-9-6-10(11(13)14)17-18(3,15)16/h10H,6-9H2,1-3H3/t10-/m1/s1
InChIKeyQKOAEJWQHSCHBB-SNVBAGLBSA-N
MW274.34 g/mol
LogP-0.87
Rot. Bonds4

About [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate

[(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate (PubChem CID 15086802) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate
PubChem CID15086802
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name[(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate
SMILESCN(C)CC#CCN1CC[C@@H](OS(C)(=O)=O)C1=O
InChIInChI=1S/C11H18N2O4S/c1-12(2)7-4-5-8-13-9-6-10(11(13)14)17-18(3,15)16/h10H,6-9H2,1-3H3/t10-/m1/s1
InChIKeyQKOAEJWQHSCHBB-SNVBAGLBSA-N
XLogP-0.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate (CID 15086802) is [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate is CN(C)CC#CCN1CC[C@@H](OS(C)(=O)=O)C1=O.
What is the InChIKey of [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate?
The InChIKey is QKOAEJWQHSCHBB-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-12(2)7-4-5-8-13-9-6-10(11(13)14)17-18(3,15)16/h10H,6-9H2,1-3H3/t10-/m1/s1.
What are the key properties of [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate?
[(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate has a molecular weight of 274.34 g/mol, XLogP of -0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 15086802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).