1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate

C27H43BN2O6 — CID 155793151

About 1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 155793151) has the molecular formula C27H43BN2O6 and a molecular weight of 502.46 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 155793151
• Molecular Formula: C27H43BN2O6
• Molecular Weight: 502.46 g/mol
• Exact Mass: 502.32
• IUPAC Name: 1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@H]1N(C(=O)OCc2ccccc2)C[C@H](CN(C)C)[C@@]1(C)CCCB1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C27H43BN2O6/c1-25(2)26(3,4)36-28(35-25)16-12-15-27(5)21(17-29(6)7)18-30(22(27)23(31)33-8)24(32)34-19-20-13-10-9-11-14-20/h9-11,13-14,21-22H,12,15-19H2,1-8H3/t21-,22+,27+/m0/s1
• InChIKey: NAZLNBMDBAWIJS-OREGWCPLSA-N
• XLogP: 4.24
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
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 1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate (CID 155793151) is 1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1N(C(=O)OCc2ccccc2)C[C@H](CN(C)C)[C@@]1(C)CCCB1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate?

The InChIKey is NAZLNBMDBAWIJS-OREGWCPLSA-N. The full InChI is InChI=1S/C27H43BN2O6/c1-25(2)26(3,4)36-28(35-25)16-12-15-27(5)21(17-29(6)7)18-30(22(27)23(31)33-8)24(32)34-19-20-13-10-9-11-14-20/h9-11,13-14,21-22H,12,15-19H2,1-8H3/t21-,22+,27+/m0/s1.

What are the key properties of 1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate?

1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 502.46 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155793151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).