7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C21H23BN2O7 — CID 158335690

IUPAC7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCc1ccc(C(N)C(=O)N2CC(Oc3ccc4c(c3C(=O)O)OB(O)CC4)C2)c(O)c1
InChIInChI=1S/C21H23BN2O7/c1-11-2-4-14(15(25)8-11)18(23)20(26)24-9-13(10-24)30-16-5-3-12-6-7-22(29)31-19(12)17(16)21(27)28/h2-5,8,13,18,25,29H,6-7,9-10,23H2,1H3,(H,27,28)
InChIKeyGQNYFELNMPLAHZ-UHFFFAOYSA-N
MW426.23 g/mol
LogP1.10
Rot. Bonds5

About 7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158335690) has the molecular formula C21H23BN2O7 and a molecular weight of 426.23 g/mol. Its IUPAC name is 7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID158335690
Molecular FormulaC21H23BN2O7
Molecular Weight426.23 g/mol
Exact Mass426.16
IUPAC Name7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCc1ccc(C(N)C(=O)N2CC(Oc3ccc4c(c3C(=O)O)OB(O)CC4)C2)c(O)c1
InChIInChI=1S/C21H23BN2O7/c1-11-2-4-14(15(25)8-11)18(23)20(26)24-9-13(10-24)30-16-5-3-12-6-7-22(29)31-19(12)17(16)21(27)28/h2-5,8,13,18,25,29H,6-7,9-10,23H2,1H3,(H,27,28)
InChIKeyGQNYFELNMPLAHZ-UHFFFAOYSA-N
XLogP1.10
TPSA142.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158335690) is 7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Cc1ccc(C(N)C(=O)N2CC(Oc3ccc4c(c3C(=O)O)OB(O)CC4)C2)c(O)c1.
What is the InChIKey of 7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is GQNYFELNMPLAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BN2O7/c1-11-2-4-14(15(25)8-11)18(23)20(26)24-9-13(10-24)30-16-5-3-12-6-7-22(29)31-19(12)17(16)21(27)28/h2-5,8,13,18,25,29H,6-7,9-10,23H2,1H3,(H,27,28).
What are the key properties of 7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 426.23 g/mol, XLogP of 1.10, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[2-amino-2-(2-hydroxy-4-methylphenyl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158335690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).