(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

C20H32BN3O6 — CID 99867715

About (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

(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 (PubChem CID 99867715) has the molecular formula C20H32BN3O6 and a molecular weight of 421.30 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 99867715
• Molecular Formula: C20H32BN3O6
• Molecular Weight: 421.30 g/mol
• Exact Mass: 421.24
• IUPAC Name: (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
• SMILES: CC1(C)OB(c2cnc(OCCC3CCN(C(=O)[C@@H](O)CO)CC3)nc2)OC1(C)C
• InChI: InChI=1S/C20H32BN3O6/c1-19(2)20(3,4)30-21(29-19)15-11-22-18(23-12-15)28-10-7-14-5-8-24(9-6-14)17(27)16(26)13-25/h11-12,14,16,25-26H,5-10,13H2,1-4H3/t16-/m0/s1
• InChIKey: QPQULWMLSUMALP-INIZCTEOSA-N
• XLogP: 0.14
• TPSA: 114.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.30
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(C)OB(c2cnc(OCCC3CCN(C(=O)[C@@H](O)CO)CC3)nc2)OC1(C)C.

What is the InChIKey of (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?

The InChIKey is QPQULWMLSUMALP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32BN3O6/c1-19(2)20(3,4)30-21(29-19)15-11-22-18(23-12-15)28-10-7-14-5-8-24(9-6-14)17(27)16(26)13-25/h11-12,14,16,25-26H,5-10,13H2,1-4H3/t16-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 421.30 g/mol, XLogP of 0.14, 7 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-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 99867715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).