1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone

C12H22FNO3 — CID 129256183

IUPAC1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@H](OC(C)(C)C)[C@H](F)C1
InChIInChI=1S/C12H22FNO3/c1-12(2,3)17-10-5-6-14(7-9(10)13)11(15)8-16-4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyQOMVMDIXZGRQAN-ZJUUUORDSA-N
MW247.31 g/mol
LogP1.39
Rot. Bonds3

About 1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone

1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone (PubChem CID 129256183) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is 1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone
PubChem CID129256183
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Name1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@H](OC(C)(C)C)[C@H](F)C1
InChIInChI=1S/C12H22FNO3/c1-12(2,3)17-10-5-6-14(7-9(10)13)11(15)8-16-4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyQOMVMDIXZGRQAN-ZJUUUORDSA-N
XLogP1.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone (CID 129256183) is 1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC[C@H](OC(C)(C)C)[C@H](F)C1.
What is the InChIKey of 1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is QOMVMDIXZGRQAN-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-12(2,3)17-10-5-6-14(7-9(10)13)11(15)8-16-4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone?
1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 247.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 129256183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).