3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

C21H23BNO7- — CID 156631680

IUPAC3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
SMILESO=C(O)c1c(OC2CN(C(=O)CCc3ccccc3)C2)ccc2c1O[B-](O)(O)CC2
InChIInChI=1S/C21H23BNO7/c24-18(9-6-14-4-2-1-3-5-14)23-12-16(13-23)29-17-8-7-15-10-11-22(27,28)30-20(15)19(17)21(25)26/h1-5,7-8,16,27-28H,6,9-13H2,(H,25,26)/q-1
InChIKeyVTIVWDFGLGFRMD-UHFFFAOYSA-N
MW412.23 g/mol
LogP1.47
Rot. Bonds6

About 3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (PubChem CID 156631680) has the molecular formula C21H23BNO7- and a molecular weight of 412.23 g/mol. Its IUPAC name is 3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.

Molecular Properties

Compound Name3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
PubChem CID156631680
Molecular FormulaC21H23BNO7-
Molecular Weight412.23 g/mol
Exact Mass412.16
IUPAC Name3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
SMILESO=C(O)c1c(OC2CN(C(=O)CCc3ccccc3)C2)ccc2c1O[B-](O)(O)CC2
InChIInChI=1S/C21H23BNO7/c24-18(9-6-14-4-2-1-3-5-14)23-12-16(13-23)29-17-8-7-15-10-11-22(27,28)30-20(15)19(17)21(25)26/h1-5,7-8,16,27-28H,6,9-13H2,(H,25,26)/q-1
InChIKeyVTIVWDFGLGFRMD-UHFFFAOYSA-N
XLogP1.47
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The IUPAC name of 3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (CID 156631680) is 3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.
What is the SMILES notation for 3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The canonical SMILES for 3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is O=C(O)c1c(OC2CN(C(=O)CCc3ccccc3)C2)ccc2c1O[B-](O)(O)CC2.
What is the InChIKey of 3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The InChIKey is VTIVWDFGLGFRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BNO7/c24-18(9-6-14-4-2-1-3-5-14)23-12-16(13-23)29-17-8-7-15-10-11-22(27,28)30-20(15)19(17)21(25)26/h1-5,7-8,16,27-28H,6,9-13H2,(H,25,26)/q-1.
What are the key properties of 3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid has a molecular weight of 412.23 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-9-[1-(3-phenylpropanoyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is sourced from PubChem (CID 156631680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).