(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

C21H34BN3O6 — CID 99867729

About (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

(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 (PubChem CID 99867729) has the molecular formula C21H34BN3O6 and a molecular weight of 435.33 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 99867729
• Molecular Formula: C21H34BN3O6
• Molecular Weight: 435.33 g/mol
• Exact Mass: 435.25
• IUPAC Name: (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
• SMILES: CC1(C)OB(c2cnc(OCCC[C@H]3CCCN(C(=O)[C@@H](O)CO)C3)nc2)OC1(C)C
• InChI: InChI=1S/C21H34BN3O6/c1-20(2)21(3,4)31-22(30-20)16-11-23-19(24-12-16)29-10-6-8-15-7-5-9-25(13-15)18(28)17(27)14-26/h11-12,15,17,26-27H,5-10,13-14H2,1-4H3/t15-,17+/m1/s1
• InChIKey: CFNITPVYFRYGIR-WBVHZDCISA-N
• XLogP: 0.53
• TPSA: 114.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.33
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(C)OB(c2cnc(OCCC[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-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-1-one?

The InChIKey is CFNITPVYFRYGIR-WBVHZDCISA-N. The full InChI is InChI=1S/C21H34BN3O6/c1-20(2)21(3,4)31-22(30-20)16-11-23-19(24-12-16)29-10-6-8-15-7-5-9-25(13-15)18(28)17(27)14-26/h11-12,15,17,26-27H,5-10,13-14H2,1-4H3/t15-,17+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 435.33 g/mol, XLogP of 0.53, 8 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-[(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 is sourced from PubChem (CID 99867729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).