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

C18H28BN3O6 — CID 71634071

IUPAC2,3-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
SMILESCC1(C)OB(c2cnc(OCC3CCCN3C(=O)C(O)CO)nc2)OC1(C)C
InChIInChI=1S/C18H28BN3O6/c1-17(2)18(3,4)28-19(27-17)12-8-20-16(21-9-12)26-11-13-6-5-7-22(13)15(25)14(24)10-23/h8-9,13-14,23-24H,5-7,10-11H2,1-4H3
InChIKeyWMYCDHDMCKBHPM-UHFFFAOYSA-N
MW393.25 g/mol
LogP-0.50
Rot. Bonds6

About 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

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 (PubChem CID 71634071) has the molecular formula C18H28BN3O6 and a molecular weight of 393.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3-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
PubChem CID71634071
Molecular FormulaC18H28BN3O6
Molecular Weight393.25 g/mol
Exact Mass393.21
IUPAC Name2,3-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
SMILESCC1(C)OB(c2cnc(OCC3CCCN3C(=O)C(O)CO)nc2)OC1(C)C
InChIInChI=1S/C18H28BN3O6/c1-17(2)18(3,4)28-19(27-17)12-8-20-16(21-9-12)26-11-13-6-5-7-22(13)15(25)14(24)10-23/h8-9,13-14,23-24H,5-7,10-11H2,1-4H3
InChIKeyWMYCDHDMCKBHPM-UHFFFAOYSA-N
XLogP-0.50
TPSA114.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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-[(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
(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
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
1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone
CID 71629025
2,3-dihydroxy-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
CID 71632733
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cnc(OCC3CCCN3C(=O)C(O)CO)nc2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is WMYCDHDMCKBHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BN3O6/c1-17(2)18(3,4)28-19(27-17)12-8-20-16(21-9-12)26-11-13-6-5-7-22(13)15(25)14(24)10-23/h8-9,13-14,23-24H,5-7,10-11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 393.25 g/mol, XLogP of -0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71634071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).