2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one

C18H28BN3O6 — CID 71634057

IUPAC2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
SMILESCC1(C)OB(c2cnc(OC3CCN(C(=O)C(O)CO)CC3)nc2)OC1(C)C
InChIInChI=1S/C18H28BN3O6/c1-17(2)18(3,4)28-19(27-17)12-9-20-16(21-10-12)26-13-5-7-22(8-6-13)15(25)14(24)11-23/h9-10,13-14,23-24H,5-8,11H2,1-4H3
InChIKeyCQBXUSVIRXZDOO-UHFFFAOYSA-N
MW393.25 g/mol
LogP-0.50
Rot. Bonds5

About 2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one

2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one (PubChem CID 71634057) has the molecular formula C18H28BN3O6 and a molecular weight of 393.25 g/mol. Its IUPAC name is 2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
PubChem CID71634057
Molecular FormulaC18H28BN3O6
Molecular Weight393.25 g/mol
Exact Mass393.21
IUPAC Name2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
SMILESCC1(C)OB(c2cnc(OC3CCN(C(=O)C(O)CO)CC3)nc2)OC1(C)C
InChIInChI=1S/C18H28BN3O6/c1-17(2)18(3,4)28-19(27-17)12-9-20-16(21-10-12)26-13-5-7-22(8-6-13)15(25)14(24)11-23/h9-10,13-14,23-24H,5-8,11H2,1-4H3
InChIKeyCQBXUSVIRXZDOO-UHFFFAOYSA-N
XLogP-0.50
TPSA114.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one
CID 99867644
2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one
CID 71634039
(2R)-2,3-dihydroxy-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-1-one
CID 99867688
(2S)-2,3-dihydroxy-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]propan-1-one
CID 99867715
(2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]propan-1-one
CID 99867746
(2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one
CID 99867496
tert-butyl N-[1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-2-yl]carbamate
CID 71633505
(2S)-2,3-dihydroxy-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 99867381
(2R)-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
CID 99867414
(2S)-2,3-dihydroxy-1-[(3R)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-1-one
CID 99867729
(2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one
CID 99867485
(2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 99867385

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one?
The IUPAC name of 2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one (CID 71634057) is 2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one is CC1(C)OB(c2cnc(OC3CCN(C(=O)C(O)CO)CC3)nc2)OC1(C)C.
What is the InChIKey of 2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one?
The InChIKey is CQBXUSVIRXZDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BN3O6/c1-17(2)18(3,4)28-19(27-17)12-9-20-16(21-10-12)26-13-5-7-22(8-6-13)15(25)14(24)11-23/h9-10,13-14,23-24H,5-8,11H2,1-4H3.
What are the key properties of 2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one?
2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one has a molecular weight of 393.25 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 71634057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).