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

C26H32BNO7 — CID 169121390

IUPAC1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H32BNO7/c1-25(2)26(3,4)35-27(34-25)19-12-9-13-20(14-19)33-21-15-22(23(29)31-5)28(16-21)24(30)32-17-18-10-7-6-8-11-18/h6-14,21-22H,15-17H2,1-5H3/t21-,22-/m0/s1
InChIKeyJUDDDGMXJOHYOC-VXKWHMMOSA-N
MW481.35 g/mol
LogP3.32
Rot. Bonds6

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

1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 169121390) has the molecular formula C26H32BNO7 and a molecular weight of 481.35 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate
PubChem CID169121390
Molecular FormulaC26H32BNO7
Molecular Weight481.35 g/mol
Exact Mass481.23
IUPAC Name1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H32BNO7/c1-25(2)26(3,4)35-27(34-25)19-12-9-13-20(14-19)33-21-15-22(23(29)31-5)28(16-21)24(30)32-17-18-10-7-6-8-11-18/h6-14,21-22H,15-17H2,1-5H3/t21-,22-/m0/s1
InChIKeyJUDDDGMXJOHYOC-VXKWHMMOSA-N
XLogP3.32
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidine-1,2-dicarboxylate
CID 165147747
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
2-(5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl)acetic acid
CID 118995022
benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 10572279
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate (CID 169121390) is 1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](Oc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is JUDDDGMXJOHYOC-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H32BNO7/c1-25(2)26(3,4)35-27(34-25)19-12-9-13-20(14-19)33-21-15-22(23(29)31-5)28(16-21)24(30)32-17-18-10-7-6-8-11-18/h6-14,21-22H,15-17H2,1-5H3/t21-,22-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 481.35 g/mol, XLogP of 3.32, 6 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,4S)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169121390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).