(2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride

C12H21ClN2O2S — CID 14730315

IUPAC(2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride
SMILESCS(=O)(=O)N1CCC[C@@H]1C#CCN1CCCC1.Cl
InChIInChI=1S/C12H20N2O2S.ClH/c1-17(15,16)14-11-5-7-12(14)6-4-10-13-8-2-3-9-13;/h12H,2-3,5,7-11H2,1H3;1H/t12-;/m0./s1
InChIKeyZEOGUDQDKKCYCL-YDALLXLXSA-N
MW292.83 g/mol
LogP0.93
Rot. Bonds2

About (2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride

(2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride (PubChem CID 14730315) has the molecular formula C12H21ClN2O2S and a molecular weight of 292.83 g/mol. Its IUPAC name is (2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride
PubChem CID14730315
Molecular FormulaC12H21ClN2O2S
Molecular Weight292.83 g/mol
Exact Mass292.10
IUPAC Name(2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride
SMILESCS(=O)(=O)N1CCC[C@@H]1C#CCN1CCCC1.Cl
InChIInChI=1S/C12H20N2O2S.ClH/c1-17(15,16)14-11-5-7-12(14)6-4-10-13-8-2-3-9-13;/h12H,2-3,5,7-11H2,1H3;1H/t12-;/m0./s1
InChIKeyZEOGUDQDKKCYCL-YDALLXLXSA-N
XLogP0.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.83
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride?
The IUPAC name of (2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride (CID 14730315) is (2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride.
What is the SMILES notation for (2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride?
The canonical SMILES for (2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride is CS(=O)(=O)N1CCC[C@@H]1C#CCN1CCCC1.Cl.
What is the InChIKey of (2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride?
The InChIKey is ZEOGUDQDKKCYCL-YDALLXLXSA-N. The full InChI is InChI=1S/C12H20N2O2S.ClH/c1-17(15,16)14-11-5-7-12(14)6-4-10-13-8-2-3-9-13;/h12H,2-3,5,7-11H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride?
(2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride has a molecular weight of 292.83 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methylsulfonyl-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine;hydrochloride is sourced from PubChem (CID 14730315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).