[(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane

C12H21F2NO3 — CID 159008508

IUPAC[(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane
SMILESC1CCOC1.OC[C@@H]1CC(F)(F)CN1C1COC1
InChIInChI=1S/C8H13F2NO2.C4H8O/c9-8(10)1-6(2-12)11(5-8)7-3-13-4-7;1-2-4-5-3-1/h6-7,12H,1-5H2;1-4H2/t6-;/m0./s1
InChIKeyJSFITWMKUBNKIU-RGMNGODLSA-N
MW265.30 g/mol
LogP0.88
Rot. Bonds2

About [(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane

[(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane (PubChem CID 159008508) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane
PubChem CID159008508
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Name[(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane
SMILESC1CCOC1.OC[C@@H]1CC(F)(F)CN1C1COC1
InChIInChI=1S/C8H13F2NO2.C4H8O/c9-8(10)1-6(2-12)11(5-8)7-3-13-4-7;1-2-4-5-3-1/h6-7,12H,1-5H2;1-4H2/t6-;/m0./s1
InChIKeyJSFITWMKUBNKIU-RGMNGODLSA-N
XLogP0.88
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane?
The IUPAC name of [(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane (CID 159008508) is [(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane.
What is the SMILES notation for [(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane?
The canonical SMILES for [(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane is C1CCOC1.OC[C@@H]1CC(F)(F)CN1C1COC1.
What is the InChIKey of [(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane?
The InChIKey is JSFITWMKUBNKIU-RGMNGODLSA-N. The full InChI is InChI=1S/C8H13F2NO2.C4H8O/c9-8(10)1-6(2-12)11(5-8)7-3-13-4-7;1-2-4-5-3-1/h6-7,12H,1-5H2;1-4H2/t6-;/m0./s1.
What are the key properties of [(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane?
[(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane has a molecular weight of 265.30 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-2-yl]methanol;oxolane is sourced from PubChem (CID 159008508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).