5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid

C22H32BBrN2O5 — CID 174054878

IUPAC5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid
SMILESCN1C(=O)C(Cc2ccc(Br)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C22H32BBrN2O5/c1-20(2,3)18-25(8)17(27)16(26(18)19(28)29)11-13-9-10-14(24)12-15(13)23-30-21(4,5)22(6,7)31-23/h9-10,12,16,18H,11H2,1-8H3,(H,28,29)
InChIKeyIBCTTYPCVIMNNV-UHFFFAOYSA-N
MW495.22 g/mol
LogP3.48
Rot. Bonds3

About 5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid

5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid (PubChem CID 174054878) has the molecular formula C22H32BBrN2O5 and a molecular weight of 495.22 g/mol. Its IUPAC name is 5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid.

Molecular Properties

Compound Name5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid
PubChem CID174054878
Molecular FormulaC22H32BBrN2O5
Molecular Weight495.22 g/mol
Exact Mass494.16
IUPAC Name5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid
SMILESCN1C(=O)C(Cc2ccc(Br)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C22H32BBrN2O5/c1-20(2,3)18-25(8)17(27)16(26(18)19(28)29)11-13-9-10-14(24)12-15(13)23-30-21(4,5)22(6,7)31-23/h9-10,12,16,18H,11H2,1-8H3,(H,28,29)
InChIKeyIBCTTYPCVIMNNV-UHFFFAOYSA-N
XLogP3.48
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid?
The IUPAC name of 5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid (CID 174054878) is 5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid.
What is the SMILES notation for 5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid?
The canonical SMILES for 5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid is CN1C(=O)C(Cc2ccc(Br)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)O)C1C(C)(C)C.
What is the InChIKey of 5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid?
The InChIKey is IBCTTYPCVIMNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BBrN2O5/c1-20(2,3)18-25(8)17(27)16(26(18)19(28)29)11-13-9-10-14(24)12-15(13)23-30-21(4,5)22(6,7)31-23/h9-10,12,16,18H,11H2,1-8H3,(H,28,29).
What are the key properties of 5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid?
5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid has a molecular weight of 495.22 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid is sourced from PubChem (CID 174054878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).