(2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one

C9H16FNO3 — CID 121246754

IUPAC(2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one
SMILESCO[C@@H]1CCN(C(=O)[C@H](C)O)C[C@H]1F
InChIInChI=1S/C9H16FNO3/c1-6(12)9(13)11-4-3-8(14-2)7(10)5-11/h6-8,12H,3-5H2,1-2H3/t6-,7+,8+/m0/s1
InChIKeyDQFKGQWWRMKQPC-XLPZGREQSA-N
MW205.23 g/mol
LogP-0.05
Rot. Bonds2

About (2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 121246754) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is (2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID121246754
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Name(2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one
SMILESCO[C@@H]1CCN(C(=O)[C@H](C)O)C[C@H]1F
InChIInChI=1S/C9H16FNO3/c1-6(12)9(13)11-4-3-8(14-2)7(10)5-11/h6-8,12H,3-5H2,1-2H3/t6-,7+,8+/m0/s1
InChIKeyDQFKGQWWRMKQPC-XLPZGREQSA-N
XLogP-0.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Hydroxy-1-(4-hydroxy-1-piperidyl)ethanone
CID 6480490
2-hydroxy-N,N-dipentyl-propionamide
CID 223434
N,N-dihexyl-2-hydroxy-propionamide
CID 223436
2-Hydroxy-1-(piperidin-1-yl)propan-1-one
CID 249284
2-Methoxy-1-piperidin-1-ylpropan-1-one
CID 91035454
(2S)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 15681250
(2R)-3,3,3-trifluoro-2-hydroxy-1-(4-propan-2-yloxypiperidin-1-yl)propan-1-one
CID 68267294
(2S)-3,3,3-trifluoro-2-hydroxy-1-(4-propan-2-yloxypiperidin-1-yl)propan-1-one
CID 68267303
(2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 68307518
(2S)-3,3,3-trifluoro-2-hydroxy-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 68378070
(2R)-1-(4-ethoxypiperidin-1-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one
CID 68378157
(2R)-1-(4-butan-2-yl-4-fluoropiperidin-1-yl)-2-hydroxypropan-1-one
CID 89796450

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one (CID 121246754) is (2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one is CO[C@@H]1CCN(C(=O)[C@H](C)O)C[C@H]1F.
What is the InChIKey of (2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is DQFKGQWWRMKQPC-XLPZGREQSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-6(12)9(13)11-4-3-8(14-2)7(10)5-11/h6-8,12H,3-5H2,1-2H3/t6-,7+,8+/m0/s1.
What are the key properties of (2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 205.23 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,4R)-3-fluoro-4-methoxypiperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 121246754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).