2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol

C17H28BN3O3S — CID 99867788

About 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol

2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol (PubChem CID 99867788) has the molecular formula C17H28BN3O3S and a molecular weight of 365.31 g/mol. Its IUPAC name is 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol
• PubChem CID: 99867788
• Molecular Formula: C17H28BN3O3S
• Molecular Weight: 365.31 g/mol
• Exact Mass: 365.19
• IUPAC Name: 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol
• SMILES: CC1(C)OB(c2cnc(SC[C@@H]3CCN(CCO)C3)nc2)OC1(C)C
• InChI: InChI=1S/C17H28BN3O3S/c1-16(2)17(3,4)24-18(23-16)14-9-19-15(20-10-14)25-12-13-5-6-21(11-13)7-8-22/h9-10,13,22H,5-8,11-12H2,1-4H3/t13-/m1/s1
• InChIKey: JVPBSOPFTCMURD-CYBMUJFWSA-N
• XLogP: 1.18
• TPSA: 67.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.31
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol?

The IUPAC name of 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol (CID 99867788) is 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol.

What is the SMILES notation for 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol?

The canonical SMILES for 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol is CC1(C)OB(c2cnc(SC[C@@H]3CCN(CCO)C3)nc2)OC1(C)C.

What is the InChIKey of 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol?

The InChIKey is JVPBSOPFTCMURD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H28BN3O3S/c1-16(2)17(3,4)24-18(23-16)14-9-19-15(20-10-14)25-12-13-5-6-21(11-13)7-8-22/h9-10,13,22H,5-8,11-12H2,1-4H3/t13-/m1/s1.

What are the key properties of 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol?

2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol has a molecular weight of 365.31 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 99867788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).