1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one

C9H15F2NO3 — CID 121265387

IUPAC1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one
SMILESCO[C@H]1CCN(C(=O)CCO)CC1(F)F
InChIInChI=1S/C9H15F2NO3/c1-15-7-2-4-12(6-9(7,10)11)8(14)3-5-13/h7,13H,2-6H2,1H3/t7-/m0/s1
InChIKeyOCPSVFADDVKQPM-ZETCQYMHSA-N
MW223.22 g/mol
LogP0.25
Rot. Bonds3

About 1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one

1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one (PubChem CID 121265387) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is 1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one
PubChem CID121265387
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Name1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one
SMILESCO[C@H]1CCN(C(=O)CCO)CC1(F)F
InChIInChI=1S/C9H15F2NO3/c1-15-7-2-4-12(6-9(7,10)11)8(14)3-5-13/h7,13H,2-6H2,1H3/t7-/m0/s1
InChIKeyOCPSVFADDVKQPM-ZETCQYMHSA-N
XLogP0.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one (CID 121265387) is 1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one is CO[C@H]1CCN(C(=O)CCO)CC1(F)F.
What is the InChIKey of 1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is OCPSVFADDVKQPM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-15-7-2-4-12(6-9(7,10)11)8(14)3-5-13/h7,13H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of 1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one?
1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 223.22 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 121265387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).