(2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one

C12H22FNO3 — CID 121261797

IUPAC(2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
SMILESCC(C)O[C@H]1CCN(C(=O)[C@H](C)CO)C[C@H]1F
InChIInChI=1S/C12H22FNO3/c1-8(2)17-11-4-5-14(6-10(11)13)12(16)9(3)7-15/h8-11,15H,4-7H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyHBZCCAVZXVPPNF-MXWKQRLJSA-N
MW247.31 g/mol
LogP0.98
Rot. Bonds4

About (2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one

(2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one (PubChem CID 121261797) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is (2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
PubChem CID121261797
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Name(2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
SMILESCC(C)O[C@H]1CCN(C(=O)[C@H](C)CO)C[C@H]1F
InChIInChI=1S/C12H22FNO3/c1-8(2)17-11-4-5-14(6-10(11)13)12(16)9(3)7-15/h8-11,15H,4-7H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyHBZCCAVZXVPPNF-MXWKQRLJSA-N
XLogP0.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 (2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one (CID 121261797) is (2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one is CC(C)O[C@H]1CCN(C(=O)[C@H](C)CO)C[C@H]1F.
What is the InChIKey of (2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?
The InChIKey is HBZCCAVZXVPPNF-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-8(2)17-11-4-5-14(6-10(11)13)12(16)9(3)7-15/h8-11,15H,4-7H2,1-3H3/t9-,10-,11+/m1/s1.
What are the key properties of (2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one?
(2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one has a molecular weight of 247.31 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 121261797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).