1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one

C8H11NO2 — CID 103846665

IUPAC1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one
SMILESC#CC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C8H11NO2/c1-3-7(10)9-5-4-8(2,11)6-9/h1,11H,4-6H2,2H3
InChIKeyNUMXHPIETJYKPO-UHFFFAOYSA-N
MW153.18 g/mol
LogP-0.40
Rot. Bonds

About 1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one

1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one (PubChem CID 103846665) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one
PubChem CID103846665
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one
SMILESC#CC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C8H11NO2/c1-3-7(10)9-5-4-8(2,11)6-9/h1,11H,4-6H2,2H3
InChIKeyNUMXHPIETJYKPO-UHFFFAOYSA-N
XLogP-0.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
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-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one?
The IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one (CID 103846665) is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one is C#CC(=O)N1CCC(C)(O)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one?
The InChIKey is NUMXHPIETJYKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-7(10)9-5-4-8(2,11)6-9/h1,11H,4-6H2,2H3.
What are the key properties of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one?
1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one has a molecular weight of 153.18 g/mol, XLogP of -0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 103846665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).