2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one

C10H16FNO — CID 169182231

IUPAC2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(C(C)C)C1
InChIInChI=1S/C10H16FNO/c1-7(2)9-4-5-12(6-9)10(13)8(3)11/h7,9H,3-6H2,1-2H3
InChIKeyNIODBJDJYLGIMU-UHFFFAOYSA-N
MW185.24 g/mol
LogP1.97
Rot. Bonds2

About 2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one

2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 169182231) has the molecular formula C10H16FNO and a molecular weight of 185.24 g/mol. Its IUPAC name is 2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID169182231
Molecular FormulaC10H16FNO
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(C(C)C)C1
InChIInChI=1S/C10H16FNO/c1-7(2)9-4-5-12(6-9)10(13)8(3)11/h7,9H,3-6H2,1-2H3
InChIKeyNIODBJDJYLGIMU-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one (CID 169182231) is 2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one is C=C(F)C(=O)N1CCC(C(C)C)C1.
What is the InChIKey of 2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is NIODBJDJYLGIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO/c1-7(2)9-4-5-12(6-9)10(13)8(3)11/h7,9H,3-6H2,1-2H3.
What are the key properties of 2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 185.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 169182231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).