(2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one

C8H13F2NO3 — CID 121246950

IUPAC(2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one
SMILESCOC1CN(C(=O)[C@H](C)O)CC1(F)F
InChIInChI=1S/C8H13F2NO3/c1-5(12)7(13)11-3-6(14-2)8(9,10)4-11/h5-6,12H,3-4H2,1-2H3/t5-,6?/m0/s1
InChIKeyWUFXNQAILVFPEH-ZBHICJROSA-N
MW209.19 g/mol
LogP-0.14
Rot. Bonds2

About (2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one

(2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one (PubChem CID 121246950) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is (2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one
PubChem CID121246950
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name(2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one
SMILESCOC1CN(C(=O)[C@H](C)O)CC1(F)F
InChIInChI=1S/C8H13F2NO3/c1-5(12)7(13)11-3-6(14-2)8(9,10)4-11/h5-6,12H,3-4H2,1-2H3/t5-,6?/m0/s1
InChIKeyWUFXNQAILVFPEH-ZBHICJROSA-N
XLogP-0.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one (CID 121246950) is (2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one is COC1CN(C(=O)[C@H](C)O)CC1(F)F.
What is the InChIKey of (2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one?
The InChIKey is WUFXNQAILVFPEH-ZBHICJROSA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-5(12)7(13)11-3-6(14-2)8(9,10)4-11/h5-6,12H,3-4H2,1-2H3/t5-,6?/m0/s1.
What are the key properties of (2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one?
(2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one has a molecular weight of 209.19 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one is sourced from PubChem (CID 121246950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).