1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one

C9H12FNO — CID 177059523

IUPAC1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one
SMILESC#CC(=O)[C@]1(F)CNC(C)(C)C1
InChIInChI=1S/C9H12FNO/c1-4-7(12)9(10)5-8(2,3)11-6-9/h1,11H,5-6H2,2-3H3/t9-/m1/s1
InChIKeyUXWIBTONCLNRMO-SECBINFHSA-N
MW169.20 g/mol
LogP0.67
Rot. Bonds1

About 1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one

1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one (PubChem CID 177059523) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is 1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one
PubChem CID177059523
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one
SMILESC#CC(=O)[C@]1(F)CNC(C)(C)C1
InChIInChI=1S/C9H12FNO/c1-4-7(12)9(10)5-8(2,3)11-6-9/h1,11H,5-6H2,2-3H3/t9-/m1/s1
InChIKeyUXWIBTONCLNRMO-SECBINFHSA-N
XLogP0.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one (CID 177059523) is 1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one is C#CC(=O)[C@]1(F)CNC(C)(C)C1.
What is the InChIKey of 1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one?
The InChIKey is UXWIBTONCLNRMO-SECBINFHSA-N. The full InChI is InChI=1S/C9H12FNO/c1-4-7(12)9(10)5-8(2,3)11-6-9/h1,11H,5-6H2,2-3H3/t9-/m1/s1.
What are the key properties of 1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one?
1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one has a molecular weight of 169.20 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one is sourced from PubChem (CID 177059523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).