(2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one

C19H30BN3O7S — CID 99867510

About (2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one

(2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one (PubChem CID 99867510) has the molecular formula C19H30BN3O7S and a molecular weight of 455.34 g/mol. Its IUPAC name is (2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one
• PubChem CID: 99867510
• Molecular Formula: C19H30BN3O7S
• Molecular Weight: 455.34 g/mol
• Exact Mass: 455.19
• IUPAC Name: (2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one
• SMILES: CC1(C)OB(c2cnc(S(=O)(=O)C[C@@H]3CCCN(C(=O)[C@@H](O)CO)C3)nc2)OC1(C)C
• InChI: InChI=1S/C19H30BN3O7S/c1-18(2)19(3,4)30-20(29-18)14-8-21-17(22-9-14)31(27,28)12-13-6-5-7-23(10-13)16(26)15(25)11-24/h8-9,13,15,24-25H,5-7,10-12H2,1-4H3/t13-,15+/m1/s1
• InChIKey: NWMPJHFLBWSVBN-HIFRSBDPSA-N
• XLogP: -0.86
• TPSA: 139.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.34
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one?

The IUPAC name of (2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one (CID 99867510) is (2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one is CC1(C)OB(c2cnc(S(=O)(=O)C[C@@H]3CCCN(C(=O)[C@@H](O)CO)C3)nc2)OC1(C)C.

What is the InChIKey of (2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one?

The InChIKey is NWMPJHFLBWSVBN-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H30BN3O7S/c1-18(2)19(3,4)30-20(29-18)14-8-21-17(22-9-14)31(27,28)12-13-6-5-7-23(10-13)16(26)15(25)11-24/h8-9,13,15,24-25H,5-7,10-12H2,1-4H3/t13-,15+/m1/s1.

What are the key properties of (2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one?

(2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one has a molecular weight of 455.34 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 99867510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).