3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid

C17H19BN4O6 — CID 142513970

IUPAC3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid
SMILES[H]/N=C(\c1cccnn1)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C17H19BN4O6/c19-16(12-2-1-7-20-21-12)22-8-11(9-22)28-13-4-3-10(5-6-18(26)27)15(23)14(13)17(24)25/h1-4,7,11,19,23,26-27H,5-6,8-9H2,(H,24,25)/b19-16+
InChIKeyLVCOOFBLFANFKJ-KNTRCKAVSA-N
MW386.17 g/mol
LogP-0.02
Rot. Bonds7

About 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid

3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid (PubChem CID 142513970) has the molecular formula C17H19BN4O6 and a molecular weight of 386.17 g/mol. Its IUPAC name is 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid
PubChem CID142513970
Molecular FormulaC17H19BN4O6
Molecular Weight386.17 g/mol
Exact Mass386.14
IUPAC Name3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid
SMILES[H]/N=C(\c1cccnn1)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C17H19BN4O6/c19-16(12-2-1-7-20-21-12)22-8-11(9-22)28-13-4-3-10(5-6-18(26)27)15(23)14(13)17(24)25/h1-4,7,11,19,23,26-27H,5-6,8-9H2,(H,24,25)/b19-16+
InChIKeyLVCOOFBLFANFKJ-KNTRCKAVSA-N
XLogP-0.02
TPSA160.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.17
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid
CID 142513905
3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid
CID 142513916
3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 147166354
3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid
CID 142514003
3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid
CID 142514014
3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid
CID 152549194
6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 150980184
3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 152568012
6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 151005809
6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 153354837
6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 159210416
3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 151709852

Frequently Asked Questions

What is the IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid (CID 142513970) is 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid is [H]/N=C(\c1cccnn1)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1.
What is the InChIKey of 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid?
The InChIKey is LVCOOFBLFANFKJ-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H19BN4O6/c19-16(12-2-1-7-20-21-12)22-8-11(9-22)28-13-4-3-10(5-6-18(26)27)15(23)14(13)17(24)25/h1-4,7,11,19,23,26-27H,5-6,8-9H2,(H,24,25)/b19-16+.
What are the key properties of 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid?
3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid has a molecular weight of 386.17 g/mol, XLogP of -0.02, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 142513970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).