3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid

C18H24BN5O7 — CID 151709852

IUPAC3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid
SMILESCNCc1cn(CC(=O)N2CC(Oc3ccc(CCB(O)O)c(O)c3C(=O)O)C2)nn1
InChIInChI=1S/C18H24BN5O7/c1-20-6-12-7-24(22-21-12)10-15(25)23-8-13(9-23)31-14-3-2-11(4-5-19(29)30)17(26)16(14)18(27)28/h2-3,7,13,20,26,29-30H,4-6,8-10H2,1H3,(H,27,28)
InChIKeyRGIDEECOJRDEJH-UHFFFAOYSA-N
MW433.23 g/mol
LogP-1.29
Rot. Bonds10

About 3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid

3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid (PubChem CID 151709852) has the molecular formula C18H24BN5O7 and a molecular weight of 433.23 g/mol. Its IUPAC name is 3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid
PubChem CID151709852
Molecular FormulaC18H24BN5O7
Molecular Weight433.23 g/mol
Exact Mass433.18
IUPAC Name3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid
SMILESCNCc1cn(CC(=O)N2CC(Oc3ccc(CCB(O)O)c(O)c3C(=O)O)C2)nn1
InChIInChI=1S/C18H24BN5O7/c1-20-6-12-7-24(22-21-12)10-15(25)23-8-13(9-23)31-14-3-2-11(4-5-19(29)30)17(26)16(14)18(27)28/h2-3,7,13,20,26,29-30H,4-6,8-10H2,1H3,(H,27,28)
InChIKeyRGIDEECOJRDEJH-UHFFFAOYSA-N
XLogP-1.29
TPSA170.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid
CID 175075676
2-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid
CID 155601077
3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid
CID 142514003
2-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid
CID 155601075
6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 150980184
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-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid
CID 152549194
2-[4-(methylaminomethyl)triazol-1-yl]-1-morpholin-4-ylethanone
CID 66215849
2-hydroxy-7-[1-[2-[1-(2-oxopropyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159221279
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(ethylaminomethyl)triazol-1-yl]ethanone
CID 66193325
2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid
CID 175080867
2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 106220969

Frequently Asked Questions

What is the IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid (CID 151709852) is 3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid is CNCc1cn(CC(=O)N2CC(Oc3ccc(CCB(O)O)c(O)c3C(=O)O)C2)nn1.
What is the InChIKey of 3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid?
The InChIKey is RGIDEECOJRDEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN5O7/c1-20-6-12-7-24(22-21-12)10-15(25)23-8-13(9-23)31-14-3-2-11(4-5-19(29)30)17(26)16(14)18(27)28/h2-3,7,13,20,26,29-30H,4-6,8-10H2,1H3,(H,27,28).
What are the key properties of 3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid?
3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid has a molecular weight of 433.23 g/mol, XLogP of -1.29, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 151709852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).