1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one

C11H17F2NO — CID 59459295

IUPAC1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@@H]1CC(F)(F)CN1C(C)C
InChIInChI=1S/C11H17F2NO/c1-4-5-10(15)9-6-11(12,13)7-14(9)8(2)3/h4,8-9H,1,5-7H2,2-3H3/t9-/m0/s1
InChIKeyMLDZLQOUFNEARB-VIFPVBQESA-N
MW217.26 g/mol
LogP2.25
Rot. Bonds4

About 1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one

1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one (PubChem CID 59459295) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one
PubChem CID59459295
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@@H]1CC(F)(F)CN1C(C)C
InChIInChI=1S/C11H17F2NO/c1-4-5-10(15)9-6-11(12,13)7-14(9)8(2)3/h4,8-9H,1,5-7H2,2-3H3/t9-/m0/s1
InChIKeyMLDZLQOUFNEARB-VIFPVBQESA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one?
The IUPAC name of 1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one (CID 59459295) is 1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one?
The canonical SMILES for 1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one is C=CCC(=O)[C@@H]1CC(F)(F)CN1C(C)C.
What is the InChIKey of 1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one?
The InChIKey is MLDZLQOUFNEARB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17F2NO/c1-4-5-10(15)9-6-11(12,13)7-14(9)8(2)3/h4,8-9H,1,5-7H2,2-3H3/t9-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one?
1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one has a molecular weight of 217.26 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl]but-3-en-1-one is sourced from PubChem (CID 59459295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).