4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

C17H16BN2O6- — CID 171918786

IUPAC4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
SMILESNCc1ccc(C(=O)/N=C2\Cc3cccc(C(=O)O)c3O[B-]2(O)O)cc1
InChIInChI=1S/C17H16BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,24-25H,8-9,19H2,(H,22,23)/q-1/b20-14+
InChIKeyXVWSDBRDZNEJQZ-XSFVSMFZSA-N
MW355.14 g/mol
LogP0.52
Rot. Bonds3

About 4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (PubChem CID 171918786) has the molecular formula C17H16BN2O6- and a molecular weight of 355.14 g/mol. Its IUPAC name is 4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.

Molecular Properties

Compound Name4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
PubChem CID171918786
Molecular FormulaC17H16BN2O6-
Molecular Weight355.14 g/mol
Exact Mass355.11
IUPAC Name4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
SMILESNCc1ccc(C(=O)/N=C2\Cc3cccc(C(=O)O)c3O[B-]2(O)O)cc1
InChIInChI=1S/C17H16BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,24-25H,8-9,19H2,(H,22,23)/q-1/b20-14+
InChIKeyXVWSDBRDZNEJQZ-XSFVSMFZSA-N
XLogP0.52
TPSA142.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid with MolForge

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Related Compounds

(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
CID 121488102
(3R)-3-[[4-[(2-aminoethylamino)methyl]benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 49832165
(3R)-3-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 49832999
(R)-3-(2-(trans-4-aminocyclohexyl)acetamido)-2-hydroxy-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid
CID 74762673
(3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76903437
(3R)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142473761
(4R)-4-[[4-[(2-aminoethylamino)methyl]benzoyl]amino]-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
CID 137661160
3-[[4-(Aminomethyl)benzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 168271200
3-(Cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 168276988
(3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 137349056
(3R)-3-[[2-[3,4-bis(aminomethyl)-5-fluorophenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275779
(3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275780

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The IUPAC name of 4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (CID 171918786) is 4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.
What is the SMILES notation for 4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The canonical SMILES for 4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is NCc1ccc(C(=O)/N=C2\Cc3cccc(C(=O)O)c3O[B-]2(O)O)cc1.
What is the InChIKey of 4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The InChIKey is XVWSDBRDZNEJQZ-XSFVSMFZSA-N. The full InChI is InChI=1S/C17H16BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,24-25H,8-9,19H2,(H,22,23)/q-1/b20-14+.
What are the key properties of 4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid has a molecular weight of 355.14 g/mol, XLogP of 0.52, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is sourced from PubChem (CID 171918786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).