3,3-dihydroxy-9-[1-[2-(1-propylimidazol-4-yl)acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

C20H25BN3O7- — CID 159655159

IUPAC3,3-dihydroxy-9-[1-[2-(1-propylimidazol-4-yl)acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
SMILESCCCn1cnc(CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)O[B-](O)(O)CC4)C2)c1
InChIInChI=1S/C20H25BN3O7/c1-2-7-23-9-14(22-12-23)8-17(25)24-10-15(11-24)30-16-4-3-13-5-6-21(28,29)31-19(13)18(16)20(26)27/h3-4,9,12,15,28-29H,2,5-8,10-11H2,1H3,(H,26,27)/q-1
InChIKeyMSBQZHALYWIRFY-UHFFFAOYSA-N
MW430.25 g/mol
LogP0.68
Rot. Bonds7

About 3,3-dihydroxy-9-[1-[2-(1-propylimidazol-4-yl)acetyl]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-[2-(1-propylimidazol-4-yl)acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (PubChem CID 159655159) has the molecular formula C20H25BN3O7- and a molecular weight of 430.25 g/mol. Its IUPAC name is 3,3-dihydroxy-9-[1-[2-(1-propylimidazol-4-yl)acetyl]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-[2-(1-propylimidazol-4-yl)acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
PubChem CID159655159
Molecular FormulaC20H25BN3O7-
Molecular Weight430.25 g/mol
Exact Mass430.18
IUPAC Name3,3-dihydroxy-9-[1-[2-(1-propylimidazol-4-yl)acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
SMILESCCCn1cnc(CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)O[B-](O)(O)CC4)C2)c1
InChIInChI=1S/C20H25BN3O7/c1-2-7-23-9-14(22-12-23)8-17(25)24-10-15(11-24)30-16-4-3-13-5-6-21(28,29)31-19(13)18(16)20(26)27/h3-4,9,12,15,28-29H,2,5-8,10-11H2,1H3,(H,26,27)/q-1
InChIKeyMSBQZHALYWIRFY-UHFFFAOYSA-N
XLogP0.68
TPSA134.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3-dihydroxy-9-[1-[2-(1-propylimidazol-4-yl)acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-9-[1-[2-(1-propylimidazol-4-yl)acetyl]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-[2-(1-propylimidazol-4-yl)acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (CID 159655159) is 3,3-dihydroxy-9-[1-[2-(1-propylimidazol-4-yl)acetyl]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-[2-(1-propylimidazol-4-yl)acetyl]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-[2-(1-propylimidazol-4-yl)acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is CCCn1cnc(CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)O[B-](O)(O)CC4)C2)c1.
What is the InChIKey of 3,3-dihydroxy-9-[1-[2-(1-propylimidazol-4-yl)acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The InChIKey is MSBQZHALYWIRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN3O7/c1-2-7-23-9-14(22-12-23)8-17(25)24-10-15(11-24)30-16-4-3-13-5-6-21(28,29)31-19(13)18(16)20(26)27/h3-4,9,12,15,28-29H,2,5-8,10-11H2,1H3,(H,26,27)/q-1.
What are the key properties of 3,3-dihydroxy-9-[1-[2-(1-propylimidazol-4-yl)acetyl]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-[2-(1-propylimidazol-4-yl)acetyl]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 430.25 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-9-[1-[2-(1-propylimidazol-4-yl)acetyl]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 159655159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).