2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one

C12H19F2NO3 — CID 101265821

IUPAC2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCC[C@H]1O[C@H]1C(O)C(F)(F)C(=O)N1CCCC1
InChIInChI=1S/C12H19F2NO3/c1-2-5-8-9(18-8)10(16)12(13,14)11(17)15-6-3-4-7-15/h8-10,16H,2-7H2,1H3/t8-,9-,10?/m1/s1
InChIKeyPHZDVJMNQRAGLA-MGRQHWMJSA-N
MW263.28 g/mol
LogP1.17
Rot. Bonds5

About 2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one

2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 101265821) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID101265821
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCC[C@H]1O[C@H]1C(O)C(F)(F)C(=O)N1CCCC1
InChIInChI=1S/C12H19F2NO3/c1-2-5-8-9(18-8)10(16)12(13,14)11(17)15-6-3-4-7-15/h8-10,16H,2-7H2,1H3/t8-,9-,10?/m1/s1
InChIKeyPHZDVJMNQRAGLA-MGRQHWMJSA-N
XLogP1.17
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 101265821) is 2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one is CCC[C@H]1O[C@H]1C(O)C(F)(F)C(=O)N1CCCC1.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is PHZDVJMNQRAGLA-MGRQHWMJSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-2-5-8-9(18-8)10(16)12(13,14)11(17)15-6-3-4-7-15/h8-10,16H,2-7H2,1H3/t8-,9-,10?/m1/s1.
What are the key properties of 2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 263.28 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-[(2S,3R)-3-propyloxiran-2-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 101265821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).