1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone

C12H22FNO3 — CID 121261832

IUPAC1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone
SMILESCC(C)O[C@@H]1[C@H](F)CN(C(=O)CO)CC1(C)C
InChIInChI=1S/C12H22FNO3/c1-8(2)17-11-9(13)5-14(10(16)6-15)7-12(11,3)4/h8-9,11,15H,5-7H2,1-4H3/t9-,11-/m1/s1
InChIKeyXEZHFPKAUOWPOQ-MWLCHTKSSA-N
MW247.31 g/mol
LogP0.98
Rot. Bonds3

About 1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone

1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone (PubChem CID 121261832) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is 1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone
PubChem CID121261832
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Name1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone
SMILESCC(C)O[C@@H]1[C@H](F)CN(C(=O)CO)CC1(C)C
InChIInChI=1S/C12H22FNO3/c1-8(2)17-11-9(13)5-14(10(16)6-15)7-12(11,3)4/h8-9,11,15H,5-7H2,1-4H3/t9-,11-/m1/s1
InChIKeyXEZHFPKAUOWPOQ-MWLCHTKSSA-N
XLogP0.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone (CID 121261832) is 1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone is CC(C)O[C@@H]1[C@H](F)CN(C(=O)CO)CC1(C)C.
What is the InChIKey of 1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone?
The InChIKey is XEZHFPKAUOWPOQ-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-8(2)17-11-9(13)5-14(10(16)6-15)7-12(11,3)4/h8-9,11,15H,5-7H2,1-4H3/t9-,11-/m1/s1.
What are the key properties of 1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone?
1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone has a molecular weight of 247.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-fluoro-3,3-dimethyl-4-propan-2-yloxypiperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 121261832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).