1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate

C25H30BNO7 — CID 122396385

IUPAC1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate
SMILESCOC(=O)C1[C@@H](B2OC(C)(C)C(C)(C)O2)c2cc(OC)ccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H30BNO7/c1-24(2)25(3,4)34-26(33-24)20-18-14-17(30-5)12-13-19(18)27(21(20)22(28)31-6)23(29)32-15-16-10-8-7-9-11-16/h7-14,20-21H,15H2,1-6H3/t20-,21?/m0/s1
InChIKeyWPKCASKJCSEXRF-BGERDNNASA-N
MW467.33 g/mol
LogP4.11
Rot. Bonds5

About 1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate (PubChem CID 122396385) has the molecular formula C25H30BNO7 and a molecular weight of 467.33 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate
PubChem CID122396385
Molecular FormulaC25H30BNO7
Molecular Weight467.33 g/mol
Exact Mass467.21
IUPAC Name1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate
SMILESCOC(=O)C1[C@@H](B2OC(C)(C)C(C)(C)O2)c2cc(OC)ccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H30BNO7/c1-24(2)25(3,4)34-26(33-24)20-18-14-17(30-5)12-13-19(18)27(21(20)22(28)31-6)23(29)32-15-16-10-8-7-9-11-16/h7-14,20-21H,15H2,1-6H3/t20-,21?/m0/s1
InChIKeyWPKCASKJCSEXRF-BGERDNNASA-N
XLogP4.11
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.11
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 (2R,3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793078
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
3-O-benzyl 5-O-methyl 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 57230837
benzyl (2R)-6-chloro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 34177913
benzyl N-(5-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl)carbamate
CID 122376834
benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 118639806
benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate
CID 171110489
benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 67237120
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
benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate
CID 164675394
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
1-O-benzyl 2-O-methyl (2S,3S,4R,5R)-4-hydroxy-3,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793251

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate (CID 122396385) is 1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate is COC(=O)C1[C@@H](B2OC(C)(C)C(C)(C)O2)c2cc(OC)ccc2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate?
The InChIKey is WPKCASKJCSEXRF-BGERDNNASA-N. The full InChI is InChI=1S/C25H30BNO7/c1-24(2)25(3,4)34-26(33-24)20-18-14-17(30-5)12-13-19(18)27(21(20)22(28)31-6)23(29)32-15-16-10-8-7-9-11-16/h7-14,20-21H,15H2,1-6H3/t20-,21?/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate has a molecular weight of 467.33 g/mol, XLogP of 4.11, 5 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 (3S)-5-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1,2-dicarboxylate is sourced from PubChem (CID 122396385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).