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

C12H22FNO3 — CID 138525326

IUPAC(2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one
SMILESCC[C@H](O)C(=O)N1CC[C@H](OC(C)C)[C@H](F)C1
InChIInChI=1S/C12H22FNO3/c1-4-10(15)12(16)14-6-5-11(9(13)7-14)17-8(2)3/h8-11,15H,4-7H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyKJAKAPHRAFVAPA-VWYCJHECSA-N
MW247.31 g/mol
LogP1.12
Rot. Bonds4

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

(2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one (PubChem CID 138525326) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is (2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one
PubChem CID138525326
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Name(2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one
SMILESCC[C@H](O)C(=O)N1CC[C@H](OC(C)C)[C@H](F)C1
InChIInChI=1S/C12H22FNO3/c1-4-10(15)12(16)14-6-5-11(9(13)7-14)17-8(2)3/h8-11,15H,4-7H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyKJAKAPHRAFVAPA-VWYCJHECSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one?
The IUPAC name of (2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one (CID 138525326) is (2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one.
What is the SMILES notation for (2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one?
The canonical SMILES for (2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one is CC[C@H](O)C(=O)N1CC[C@H](OC(C)C)[C@H](F)C1.
What is the InChIKey of (2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one?
The InChIKey is KJAKAPHRAFVAPA-VWYCJHECSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-4-10(15)12(16)14-6-5-11(9(13)7-14)17-8(2)3/h8-11,15H,4-7H2,1-3H3/t9-,10+,11+/m1/s1.
What are the key properties of (2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one?
(2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one has a molecular weight of 247.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-2-hydroxybutan-1-one is sourced from PubChem (CID 138525326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).