1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one

C12H21F2NO3 — CID 129256185

IUPAC1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one
SMILESCC(C)(C)O[C@H]1CCN(C(=O)CCO)CC1(F)F
InChIInChI=1S/C12H21F2NO3/c1-11(2,3)18-9-4-6-15(8-12(9,13)14)10(17)5-7-16/h9,16H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyHDUXQQMNMNCTIH-VIFPVBQESA-N
MW265.30 g/mol
LogP1.42
Rot. Bonds3

About 1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one

1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one (PubChem CID 129256185) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is 1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one
PubChem CID129256185
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Name1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one
SMILESCC(C)(C)O[C@H]1CCN(C(=O)CCO)CC1(F)F
InChIInChI=1S/C12H21F2NO3/c1-11(2,3)18-9-4-6-15(8-12(9,13)14)10(17)5-7-16/h9,16H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyHDUXQQMNMNCTIH-VIFPVBQESA-N
XLogP1.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.42
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-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one (CID 129256185) is 1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one is CC(C)(C)O[C@H]1CCN(C(=O)CCO)CC1(F)F.
What is the InChIKey of 1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is HDUXQQMNMNCTIH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-11(2,3)18-9-4-6-15(8-12(9,13)14)10(17)5-7-16/h9,16H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of 1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one?
1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 265.30 g/mol, XLogP of 1.42, 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-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 129256185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).