1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one

C10H15F2NO — CID 138538932

IUPAC1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)(F)C[C@H]1CCC
InChIInChI=1S/C10H15F2NO/c1-3-5-8-6-10(11,12)7-13(8)9(14)4-2/h4,8H,2-3,5-7H2,1H3/t8-/m1/s1
InChIKeyMLLWAUYWCFYHOU-MRVPVSSYSA-N
MW203.23 g/mol
LogP2.21
Rot. Bonds3

About 1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 138538932) has the molecular formula C10H15F2NO and a molecular weight of 203.23 g/mol. Its IUPAC name is 1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID138538932
Molecular FormulaC10H15F2NO
Molecular Weight203.23 g/mol
Exact Mass203.11
IUPAC Name1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)(F)C[C@H]1CCC
InChIInChI=1S/C10H15F2NO/c1-3-5-8-6-10(11,12)7-13(8)9(14)4-2/h4,8H,2-3,5-7H2,1H3/t8-/m1/s1
InChIKeyMLLWAUYWCFYHOU-MRVPVSSYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 52.21
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 1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one (CID 138538932) is 1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(F)(F)C[C@H]1CCC.
What is the InChIKey of 1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is MLLWAUYWCFYHOU-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15F2NO/c1-3-5-8-6-10(11,12)7-13(8)9(14)4-2/h4,8H,2-3,5-7H2,1H3/t8-/m1/s1.
What are the key properties of 1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 203.23 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138538932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).