3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid

C18H20BN3O7 — CID 142514003

IUPAC3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1c(OC2CN(C(=NO)c3ccncc3)C2)ccc(CCB(O)O)c1O
InChIInChI=1S/C18H20BN3O7/c23-16-11(3-6-19(26)27)1-2-14(15(16)18(24)25)29-13-9-22(10-13)17(21-28)12-4-7-20-8-5-12/h1-2,4-5,7-8,13,23,26-28H,3,6,9-10H2,(H,24,25)
InChIKeyOCBHKOBCJDNMLV-UHFFFAOYSA-N
MW401.18 g/mol
LogP0.40
Rot. Bonds7

About 3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid

3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid (PubChem CID 142514003) has the molecular formula C18H20BN3O7 and a molecular weight of 401.18 g/mol. Its IUPAC name is 3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid
PubChem CID142514003
Molecular FormulaC18H20BN3O7
Molecular Weight401.18 g/mol
Exact Mass401.14
IUPAC Name3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1c(OC2CN(C(=NO)c3ccncc3)C2)ccc(CCB(O)O)c1O
InChIInChI=1S/C18H20BN3O7/c23-16-11(3-6-19(26)27)1-2-14(15(16)18(24)25)29-13-9-22(10-13)17(21-28)12-4-7-20-8-5-12/h1-2,4-5,7-8,13,23,26-28H,3,6,9-10H2,(H,24,25)
InChIKeyOCBHKOBCJDNMLV-UHFFFAOYSA-N
XLogP0.40
TPSA155.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 50.40
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid
CID 142514014
3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid
CID 142513970
3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid
CID 142513905
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
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
6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 159210416
2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride
CID 142513979
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-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid (CID 142514003) is 3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid is O=C(O)c1c(OC2CN(C(=NO)c3ccncc3)C2)ccc(CCB(O)O)c1O.
What is the InChIKey of 3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid?
The InChIKey is OCBHKOBCJDNMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN3O7/c23-16-11(3-6-19(26)27)1-2-14(15(16)18(24)25)29-13-9-22(10-13)17(21-28)12-4-7-20-8-5-12/h1-2,4-5,7-8,13,23,26-28H,3,6,9-10H2,(H,24,25).
What are the key properties of 3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid?
3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid has a molecular weight of 401.18 g/mol, XLogP of 0.40, 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-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 142514003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).