3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid

C18H19BN2O7 — CID 147166354

IUPAC3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1c(OC2CN(C(=O)c3cccnc3)C2)ccc(CCB(O)O)c1O
InChIInChI=1S/C18H19BN2O7/c22-16-11(5-6-19(26)27)3-4-14(15(16)18(24)25)28-13-9-21(10-13)17(23)12-2-1-7-20-8-12/h1-4,7-8,13,22,26-27H,5-6,9-10H2,(H,24,25)
InChIKeyBWVSILHCNHOAFY-UHFFFAOYSA-N
MW386.17 g/mol
LogP0.40
Rot. Bonds7

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

3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid (PubChem CID 147166354) has the molecular formula C18H19BN2O7 and a molecular weight of 386.17 g/mol. Its IUPAC name is 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid
PubChem CID147166354
Molecular FormulaC18H19BN2O7
Molecular Weight386.17 g/mol
Exact Mass386.13
IUPAC Name3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1c(OC2CN(C(=O)c3cccnc3)C2)ccc(CCB(O)O)c1O
InChIInChI=1S/C18H19BN2O7/c22-16-11(5-6-19(26)27)3-4-14(15(16)18(24)25)28-13-9-21(10-13)17(23)12-2-1-7-20-8-12/h1-4,7-8,13,22,26-27H,5-6,9-10H2,(H,24,25)
InChIKeyBWVSILHCNHOAFY-UHFFFAOYSA-N
XLogP0.40
TPSA140.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.17
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid
CID 152549194
3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid
CID 142514003
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-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid
CID 142513970
6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 151005809
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-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 151709852
6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid
CID 163677364
pyridin-3-yl-(3-quinolin-2-yloxyazetidin-1-yl)methanone
CID 122250415
(1,1-dioxo-2-phenyl-1,4-thiazinan-4-yl)-pyridin-3-ylmethanone
CID 110711424
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999

Frequently Asked Questions

What is the IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid (CID 147166354) is 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid is O=C(O)c1c(OC2CN(C(=O)c3cccnc3)C2)ccc(CCB(O)O)c1O.
What is the InChIKey of 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid?
The InChIKey is BWVSILHCNHOAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN2O7/c22-16-11(5-6-19(26)27)3-4-14(15(16)18(24)25)28-13-9-21(10-13)17(23)12-2-1-7-20-8-12/h1-4,7-8,13,22,26-27H,5-6,9-10H2,(H,24,25).
What are the key properties of 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid?
3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid has a molecular weight of 386.17 g/mol, XLogP of 0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 147166354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).