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

C12H21F2NO4 — CID 129256181

IUPAC(2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one
SMILESCC(C)(C)O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F
InChIInChI=1S/C12H21F2NO4/c1-11(2,3)19-9-4-5-15(7-12(9,13)14)10(18)8(17)6-16/h8-9,16-17H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyHUBVPDAOUWXGDT-IUCAKERBSA-N
MW281.30 g/mol
LogP0.39
Rot. Bonds3

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

(2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one (PubChem CID 129256181) has the molecular formula C12H21F2NO4 and a molecular weight of 281.30 g/mol. Its IUPAC name is (2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one
PubChem CID129256181
Molecular FormulaC12H21F2NO4
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Name(2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one
SMILESCC(C)(C)O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F
InChIInChI=1S/C12H21F2NO4/c1-11(2,3)19-9-4-5-15(7-12(9,13)14)10(18)8(17)6-16/h8-9,16-17H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyHUBVPDAOUWXGDT-IUCAKERBSA-N
XLogP0.39
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl] hypoiodite
CID 121246905
(2R)-2,3-dihydroxy-1-(4-methylpiperidin-1-yl)propan-1-one
CID 58959887
(2S)-1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-2-hydroxypropan-1-one
CID 129270616
1-(4-ethoxy-3,3-difluoropiperidin-1-yl)-2-hydroxyethanone
CID 145052655
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl] hypoiodite
CID 121246761
1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one;ethane
CID 145052480
N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129261015
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione
CID 162572350
cyclopentyl-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)methanone
CID 162278259
2,3-dihydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 130148123

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one?
The IUPAC name of (2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one (CID 129256181) is (2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one?
The canonical SMILES for (2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one is CC(C)(C)O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F.
What is the InChIKey of (2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one?
The InChIKey is HUBVPDAOUWXGDT-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21F2NO4/c1-11(2,3)19-9-4-5-15(7-12(9,13)14)10(18)8(17)6-16/h8-9,16-17H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one?
(2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one has a molecular weight of 281.30 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 129256181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).