1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride

C13H21ClN2O — CID 70687134

IUPAC1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCC[C@@H]1C#CCN1CCCC1.Cl
InChIInChI=1S/C13H20N2O.ClH/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14;/h13H,2-3,5,7-11H2,1H3;1H/t13-;/m0./s1
InChIKeySIGNWMFZLRMTFQ-ZOWNYOTGSA-N
MW256.78 g/mol
LogP1.52
Rot. Bonds1

About 1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride

1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 70687134) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID70687134
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCC[C@@H]1C#CCN1CCCC1.Cl
InChIInChI=1S/C13H20N2O.ClH/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14;/h13H,2-3,5,7-11H2,1H3;1H/t13-;/m0./s1
InChIKeySIGNWMFZLRMTFQ-ZOWNYOTGSA-N
XLogP1.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride (CID 70687134) is 1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride is CC(=O)N1CCC[C@@H]1C#CCN1CCCC1.Cl.
What is the InChIKey of 1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is SIGNWMFZLRMTFQ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H20N2O.ClH/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14;/h13H,2-3,5,7-11H2,1H3;1H/t13-;/m0./s1.
What are the key properties of 1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride?
1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 256.78 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 70687134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).