methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C39H64B2N4O7 — CID 159922697

About methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 159922697) has the molecular formula C39H64B2N4O7 and a molecular weight of 722.59 g/mol. Its IUPAC name is methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

• Compound Name: methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• PubChem CID: 159922697
• Molecular Formula: C39H64B2N4O7
• Molecular Weight: 722.59 g/mol
• Exact Mass: 722.50
• IUPAC Name: methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• SMILES: C.CC1(C)OB(c2ccc(C(=O)NCCN3CCCC3)cc2)OC1(C)C.CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.NCCN1CCCC1
• InChI: InChI=1S/C19H29BN2O3.C13H17BO4.C6H14N2.CH4/c1-18(2)19(3,4)25-20(24-18)16-9-7-15(8-10-16)17(23)21-11-14-22-12-5-6-13-22;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;7-3-6-8-4-1-2-5-8;/h7-10H,5-6,11-14H2,1-4H3,(H,21,23);5-8H,1-4H3,(H,15,16);1-7H2;1H4
• InChIKey: NYPOPIINQBPNRW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 135.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.59
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
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 methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The IUPAC name of methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 159922697) is methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

What is the SMILES notation for methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The canonical SMILES for methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is C.CC1(C)OB(c2ccc(C(=O)NCCN3CCCC3)cc2)OC1(C)C.CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.NCCN1CCCC1.

What is the InChIKey of methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The InChIKey is NYPOPIINQBPNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BN2O3.C13H17BO4.C6H14N2.CH4/c1-18(2)19(3,4)25-20(24-18)16-9-7-15(8-10-16)17(23)21-11-14-22-12-5-6-13-22;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;7-3-6-8-4-1-2-5-8;/h7-10H,5-6,11-14H2,1-4H3,(H,21,23);5-8H,1-4H3,(H,15,16);1-7H2;1H4.

What are the key properties of methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 722.59 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 159922697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).