1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate

C24H32BNO7 — CID 118990940

IUPAC1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate
SMILESCOc1ccc(COC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H32BNO7/c1-22(2,3)31-21(28)26-14-17(25-32-23(4,5)24(6,7)33-25)13-19(26)20(27)30-15-16-9-11-18(29-8)12-10-16/h9-14H,15H2,1-8H3
InChIKeyWBFSAVYRBYGACL-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.94
Rot. Bonds5

About 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate (PubChem CID 118990940) has the molecular formula C24H32BNO7 and a molecular weight of 457.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate
PubChem CID118990940
Molecular FormulaC24H32BNO7
Molecular Weight457.33 g/mol
Exact Mass457.23
IUPAC Name1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate
SMILESCOc1ccc(COC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H32BNO7/c1-22(2,3)31-21(28)26-14-17(25-32-23(4,5)24(6,7)33-25)13-19(26)20(27)30-15-16-9-11-18(29-8)12-10-16/h9-14H,15H2,1-8H3
InChIKeyWBFSAVYRBYGACL-UHFFFAOYSA-N
XLogP3.94
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate
CID 155793118
2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate
CID 139090230
tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 134819140
1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 157060056
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;ethane
CID 144758421
tert-butyl 2-[(4-methoxyphenyl)methoxy]prop-2-enoate
CID 11380047
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
CID 177277556
tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 155662468
ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 171823999

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate (CID 118990940) is 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate is COc1ccc(COC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cn2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate?
The InChIKey is WBFSAVYRBYGACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BNO7/c1-22(2,3)31-21(28)26-14-17(25-32-23(4,5)24(6,7)33-25)13-19(26)20(27)30-15-16-9-11-18(29-8)12-10-16/h9-14H,15H2,1-8H3.
What are the key properties of 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate has a molecular weight of 457.33 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 118990940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).