dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate

C19H26BNO7 — CID 123357052

IUPACdimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
SMILESCOC(=O)CC(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC
InChIInChI=1S/C19H26BNO7/c1-18(2)19(3,4)28-20(27-18)13-9-7-12(8-10-13)16(23)21-14(17(24)26-6)11-15(22)25-5/h7-10,14H,11H2,1-6H3,(H,21,23)
InChIKeyGBOCOOORDIHAHZ-UHFFFAOYSA-N
MW391.23 g/mol
LogP0.82
Rot. Bonds6

About dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate

dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate (PubChem CID 123357052) has the molecular formula C19H26BNO7 and a molecular weight of 391.23 g/mol. Its IUPAC name is dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
PubChem CID123357052
Molecular FormulaC19H26BNO7
Molecular Weight391.23 g/mol
Exact Mass391.18
IUPAC Namedimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
SMILESCOC(=O)CC(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC
InChIInChI=1S/C19H26BNO7/c1-18(2)19(3,4)28-20(27-18)13-9-7-12(8-10-13)16(23)21-14(17(24)26-6)11-15(22)25-5/h7-10,14H,11H2,1-6H3,(H,21,23)
InChIKeyGBOCOOORDIHAHZ-UHFFFAOYSA-N
XLogP0.82
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
CID 153440439
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
CID 172805135
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 135049262
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
CID 56977908
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
methyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 123802194
N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 170903439

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate?
The IUPAC name of dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate (CID 123357052) is dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate.
What is the SMILES notation for dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate?
The canonical SMILES for dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate is COC(=O)CC(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate?
The InChIKey is GBOCOOORDIHAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BNO7/c1-18(2)19(3,4)28-20(27-18)13-9-7-12(8-10-13)16(23)21-14(17(24)26-6)11-15(22)25-5/h7-10,14H,11H2,1-6H3,(H,21,23).
What are the key properties of dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate?
dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate has a molecular weight of 391.23 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate is sourced from PubChem (CID 123357052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).