1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone

C7H11F2NO3 — CID 121246945

IUPAC1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone
SMILESCOC1CN(C(=O)CO)CC1(F)F
InChIInChI=1S/C7H11F2NO3/c1-13-5-2-10(6(12)3-11)4-7(5,8)9/h5,11H,2-4H2,1H3
InChIKeyXQRKHUMCJIZZMV-UHFFFAOYSA-N
MW195.16 g/mol
LogP-0.53
Rot. Bonds2

About 1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone

1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone (PubChem CID 121246945) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is 1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone
PubChem CID121246945
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone
SMILESCOC1CN(C(=O)CO)CC1(F)F
InChIInChI=1S/C7H11F2NO3/c1-13-5-2-10(6(12)3-11)4-7(5,8)9/h5,11H,2-4H2,1H3
InChIKeyXQRKHUMCJIZZMV-UHFFFAOYSA-N
XLogP-0.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Pyrrolidin-1-yl-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 45887329
(S)-3-hydroxy-1-(2,2,2-trifluoroethyl)-2-pyrrolidinone
CID 100665335
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone
CID 164641039
3,3,3-Trifluoro-2-hydroxy-1-(pyrrolidin-1-YL)propan-1-one
CID 14436604
1-(3,4-Dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone
CID 21103637
1-(cis-3,4-Dihydroxy-pyrrolidin-1-yl)-2,2,2-trifluoro-ethanone
CID 58865590
2,2,2-trifluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 59800205
2,2,2-Trifluoro-1-(3-hydroxy-4-methylpyrrolidin-1-yl)ethanone
CID 59898862
2,2,2-Trifluoro-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62916597
(2S)-3,3,3-trifluoro-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 67704779
2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone
CID 89059468
3-Hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 91623568

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone?
The IUPAC name of 1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone (CID 121246945) is 1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone.
What is the SMILES notation for 1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone?
The canonical SMILES for 1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone is COC1CN(C(=O)CO)CC1(F)F.
What is the InChIKey of 1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone?
The InChIKey is XQRKHUMCJIZZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c1-13-5-2-10(6(12)3-11)4-7(5,8)9/h5,11H,2-4H2,1H3.
What are the key properties of 1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone?
1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone has a molecular weight of 195.16 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone is sourced from PubChem (CID 121246945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).