(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

C19H30BN3O6 — CID 99867655

IUPAC(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
SMILESCC1(C)OB(c2cnc(OC[C@H]3CCCCN3C(=O)[C@@H](O)CO)nc2)OC1(C)C
InChIInChI=1S/C19H30BN3O6/c1-18(2)19(3,4)29-20(28-18)13-9-21-17(22-10-13)27-12-14-7-5-6-8-23(14)16(26)15(25)11-24/h9-10,14-15,24-25H,5-8,11-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyPIUCJKKBXVCZKB-CABCVRRESA-N
MW407.28 g/mol
LogP-0.11
Rot. Bonds6

About (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

(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 (PubChem CID 99867655) has the molecular formula C19H30BN3O6 and a molecular weight of 407.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99867655
Molecular FormulaC19H30BN3O6
Molecular Weight407.28 g/mol
Exact Mass407.22
IUPAC Name(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
SMILESCC1(C)OB(c2cnc(OC[C@H]3CCCCN3C(=O)[C@@H](O)CO)nc2)OC1(C)C
InChIInChI=1S/C19H30BN3O6/c1-18(2)19(3,4)29-20(28-18)13-9-21-17(22-10-13)27-12-14-7-5-6-8-23(14)16(26)15(25)11-24/h9-10,14-15,24-25H,5-8,11-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyPIUCJKKBXVCZKB-CABCVRRESA-N
XLogP-0.11
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 ≤ 5-0.11
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

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
(2S)-2,3-dihydroxy-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]propan-1-one
CID 99867793
(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
(2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one
CID 99867768
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
(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-[(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
(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-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide
CID 99935112
tert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate
CID 99867302
tert-butyl N-[1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate
CID 71633562

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OB(c2cnc(OC[C@H]3CCCCN3C(=O)[C@@H](O)CO)nc2)OC1(C)C.
What is the InChIKey of (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?
The InChIKey is PIUCJKKBXVCZKB-CABCVRRESA-N. The full InChI is InChI=1S/C19H30BN3O6/c1-18(2)19(3,4)29-20(28-18)13-9-21-17(22-10-13)27-12-14-7-5-6-8-23(14)16(26)15(25)11-24/h9-10,14-15,24-25H,5-8,11-12H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.28 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99867655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).