methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate

C21H25BN2O5 — CID 156594455

IUPACmethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C21H25BN2O5/c1-20(2)21(3,4)29-22(28-20)15-7-6-8-17(13-15)24-19(26)23-16-11-9-14(10-12-16)18(25)27-5/h6-13H,1-5H3,(H2,23,24,26)
InChIKeyCGNDRUKHLXJPAC-UHFFFAOYSA-N
MW396.25 g/mol
LogP3.42
Rot. Bonds4

About methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate

methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate (PubChem CID 156594455) has the molecular formula C21H25BN2O5 and a molecular weight of 396.25 g/mol. Its IUPAC name is methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate
PubChem CID156594455
Molecular FormulaC21H25BN2O5
Molecular Weight396.25 g/mol
Exact Mass396.19
IUPAC Namemethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C21H25BN2O5/c1-20(2)21(3,4)29-22(28-20)15-7-6-8-17(13-15)24-19(26)23-16-11-9-14(10-12-16)18(25)27-5/h6-13H,1-5H3,(H2,23,24,26)
InChIKeyCGNDRUKHLXJPAC-UHFFFAOYSA-N
XLogP3.42
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 56776853
1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154814934
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 139592799
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
5-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide
CID 140927802
3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 59321175

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate (CID 156594455) is methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1.
What is the InChIKey of methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is CGNDRUKHLXJPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O5/c1-20(2)21(3,4)29-22(28-20)15-7-6-8-17(13-15)24-19(26)23-16-11-9-14(10-12-16)18(25)27-5/h6-13H,1-5H3,(H2,23,24,26).
What are the key properties of methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate?
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 396.25 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 156594455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).