1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C10H17F2NO2 — CID 58790290

IUPAC1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C10H17F2NO2/c1-9(2,3)8(15)13-6-10(11,12)4-7(13)5-14/h7,14H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyAXDXCIFIRXVMNN-ZETCQYMHSA-N
MW221.25 g/mol
LogP1.26
Rot. Bonds1

About 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 58790290) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID58790290
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Name1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C10H17F2NO2/c1-9(2,3)8(15)13-6-10(11,12)4-7(13)5-14/h7,14H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyAXDXCIFIRXVMNN-ZETCQYMHSA-N
XLogP1.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

Snyaqxzjwrdadv-zetcqymhsa-
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(S)-2,2,2-Trifluoro-1-(2-(hydroxymethyl)pyrrolidin-1-yl)ethanone
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2,2,2-Trifluoro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
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1-[4,4-Difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790405
(2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
CID 67123416
2,2,2-trifluoro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030354
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 89305998
3,3-Difluoro-5-(hydroxymethyl)-1-methylpyrrolidin-2-one
CID 90054452
2,2-Difluoro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 103513895
2,2-difluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 121602101

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 58790290) is 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC(F)(F)C[C@H]1CO.
What is the InChIKey of 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is AXDXCIFIRXVMNN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-9(2,3)8(15)13-6-10(11,12)4-7(13)5-14/h7,14H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 221.25 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58790290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).