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

C17H29BN4O4S — CID 99867536

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

2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]pyrrolidin-1-yl]ethanamine (PubChem CID 99867536) has the molecular formula C17H29BN4O4S and a molecular weight of 396.32 g/mol. Its IUPAC name is 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]pyrrolidin-1-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]pyrrolidin-1-yl]ethanamine
• PubChem CID: 99867536
• Molecular Formula: C17H29BN4O4S
• Molecular Weight: 396.32 g/mol
• Exact Mass: 396.20
• IUPAC Name: 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]pyrrolidin-1-yl]ethanamine
• SMILES: CC1(C)OB(c2cnc(S(=O)(=O)C[C@@H]3CCN(CCN)C3)nc2)OC1(C)C
• InChI: InChI=1S/C17H29BN4O4S/c1-16(2)17(3,4)26-18(25-16)14-9-20-15(21-10-14)27(23,24)12-13-5-7-22(11-13)8-6-19/h9-10,13H,5-8,11-12,19H2,1-4H3/t13-/m1/s1
• InChIKey: NNIVJWZGJIFGRF-CYBMUJFWSA-N
• XLogP: -0.17
• TPSA: 107.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.32
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	1
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 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]pyrrolidin-1-yl]ethanamine?

The IUPAC name of 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]pyrrolidin-1-yl]ethanamine (CID 99867536) is 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]pyrrolidin-1-yl]ethanamine.

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

The canonical SMILES for 2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]pyrrolidin-1-yl]ethanamine is CC1(C)OB(c2cnc(S(=O)(=O)C[C@@H]3CCN(CCN)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]sulfonylmethyl]pyrrolidin-1-yl]ethanamine?

The InChIKey is NNIVJWZGJIFGRF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H29BN4O4S/c1-16(2)17(3,4)26-18(25-16)14-9-20-15(21-10-14)27(23,24)12-13-5-7-22(11-13)8-6-19/h9-10,13H,5-8,11-12,19H2,1-4H3/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]sulfonylmethyl]pyrrolidin-1-yl]ethanamine?

2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]pyrrolidin-1-yl]ethanamine has a molecular weight of 396.32 g/mol, XLogP of -0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]sulfonylmethyl]pyrrolidin-1-yl]ethanamine is sourced from PubChem (CID 99867536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).