N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide

C19H31BN2O4S — CID 171059521

About N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide

N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide (PubChem CID 171059521) has the molecular formula C19H31BN2O4S and a molecular weight of 394.35 g/mol. Its IUPAC name is N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide
• PubChem CID: 171059521
• Molecular Formula: C19H31BN2O4S
• Molecular Weight: 394.35 g/mol
• Exact Mass: 394.21
• IUPAC Name: N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide
• SMILES: CN(C[C@@H]1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)S(C)(=O)=O
• InChI: InChI=1S/C19H31BN2O4S/c1-18(2)19(3,4)26-20(25-18)16-7-9-17(10-8-16)22-12-11-15(14-22)13-21(5)27(6,23)24/h7-10,15H,11-14H2,1-6H3/t15-/m0/s1
• InChIKey: QCVAPVLNLXUJML-HNNXBMFYSA-N
• XLogP: 1.70
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.35
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide?

The IUPAC name of N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide (CID 171059521) is N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide is CN(C[C@@H]1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)S(C)(=O)=O.

What is the InChIKey of N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide?

The InChIKey is QCVAPVLNLXUJML-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31BN2O4S/c1-18(2)19(3,4)26-20(25-18)16-7-9-17(10-8-16)22-12-11-15(14-22)13-21(5)27(6,23)24/h7-10,15H,11-14H2,1-6H3/t15-/m0/s1.

What are the key properties of N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide?

N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide has a molecular weight of 394.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 171059521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).