(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

C19H30BN3O6 — CID 99867688

IUPAC(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
SMILESCC1(C)OB(c2cnc(OCC3CCN(C(=O)[C@H](O)CO)CC3)nc2)OC1(C)C
InChIInChI=1S/C19H30BN3O6/c1-18(2)19(3,4)29-20(28-18)14-9-21-17(22-10-14)27-12-13-5-7-23(8-6-13)16(26)15(25)11-24/h9-10,13,15,24-25H,5-8,11-12H2,1-4H3/t15-/m1/s1
InChIKeyMPDFJPVBUQPSNP-OAHLLOKOSA-N
MW407.28 g/mol
LogP-0.25
Rot. Bonds6

About (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

(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 (PubChem CID 99867688) has the molecular formula C19H30BN3O6 and a molecular weight of 407.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99867688
Molecular FormulaC19H30BN3O6
Molecular Weight407.28 g/mol
Exact Mass407.22
IUPAC Name(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
SMILESCC1(C)OB(c2cnc(OCC3CCN(C(=O)[C@H](O)CO)CC3)nc2)OC1(C)C
InChIInChI=1S/C19H30BN3O6/c1-18(2)19(3,4)29-20(28-18)14-9-21-17(22-10-14)27-12-13-5-7-23(8-6-13)16(26)15(25)11-24/h9-10,13,15,24-25H,5-8,11-12H2,1-4H3/t15-/m1/s1
InChIKeyMPDFJPVBUQPSNP-OAHLLOKOSA-N
XLogP-0.25
TPSA114.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
2,3-dihydroxy-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propan-1-one
CID 71634071
(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-[(2R)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-1-one
CID 99867655
(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
(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
tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate
CID 71633521
(2R)-2,3-dihydroxy-1-[(3R)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 99867631
(2S)-2,3-dihydroxy-1-[(3S)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 99867632

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OB(c2cnc(OCC3CCN(C(=O)[C@H](O)CO)CC3)nc2)OC1(C)C.
What is the InChIKey of (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?
The InChIKey is MPDFJPVBUQPSNP-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H30BN3O6/c1-18(2)19(3,4)29-20(28-18)14-9-21-17(22-10-14)27-12-13-5-7-23(8-6-13)16(26)15(25)11-24/h9-10,13,15,24-25H,5-8,11-12H2,1-4H3/t15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.28 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99867688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).