[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate

C13H20N2O4S — CID 19909890

IUPAC[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C13H20N2O4S/c1-20(17,18)19-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3
InChIKeyNRZTZGCPUBLZGC-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.34
Rot. Bonds4

About [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate

[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate (PubChem CID 19909890) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate
PubChem CID19909890
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C13H20N2O4S/c1-20(17,18)19-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3
InChIKeyNRZTZGCPUBLZGC-UHFFFAOYSA-N
XLogP-0.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.34
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 [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate (CID 19909890) is [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)OC1CCN(CC#CCN2CCCC2)C1=O.
What is the InChIKey of [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate?
The InChIKey is NRZTZGCPUBLZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-20(17,18)19-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3.
What are the key properties of [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate?
[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate has a molecular weight of 300.38 g/mol, XLogP of -0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 19909890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).