1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone

C7H12FNO3 — CID 121246957

IUPAC1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone
SMILESCO[C@H]1CN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C7H12FNO3/c1-12-6-3-9(2-5(6)8)7(11)4-10/h5-6,10H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyHTLMLCHAKDJCSH-RITPCOANSA-N
MW177.17 g/mol
LogP-0.83
Rot. Bonds2

About 1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone

1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 121246957) has the molecular formula C7H12FNO3 and a molecular weight of 177.17 g/mol. Its IUPAC name is 1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone
PubChem CID121246957
Molecular FormulaC7H12FNO3
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone
SMILESCO[C@H]1CN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C7H12FNO3/c1-12-6-3-9(2-5(6)8)7(11)4-10/h5-6,10H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyHTLMLCHAKDJCSH-RITPCOANSA-N
XLogP-0.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-1-(1-pyrrolidinyl)-1-propanone
CID 11051776
1-(3-Hydroxypyrrolidin-1-yl)ethanone
CID 10197700
(R)-1-Acetyl-3-pyrrolidinol
CID 10486876
(2R)-2-hydroxy-1-(pyrrolidin-1-yl)propan-1-one
CID 11194401
1-((3S)-3-Hydroxypyrrolidin-1-yl)ethan-1-one
CID 55267746
2-Hydroxy-1-pyrrolidin-1-yl-propan-1-one
CID 14373622
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
3-Fluoro-4-methoxypyrrolidine-1-carboxylic acid
CID 22603705
(2S)-3,3,3-trifluoro-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 67704779
1-[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 68086233
(4R)-3-fluoro-4-methoxypyrrolidine-1-carboxylic acid
CID 69884549

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone (CID 121246957) is 1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone is CO[C@H]1CN(C(=O)CO)C[C@H]1F.
What is the InChIKey of 1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is HTLMLCHAKDJCSH-RITPCOANSA-N. The full InChI is InChI=1S/C7H12FNO3/c1-12-6-3-9(2-5(6)8)7(11)4-10/h5-6,10H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone?
1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 177.17 g/mol, XLogP of -0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 121246957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).