3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid

C18H25BN2O7 — CID 152568012

IUPAC3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1c(OC2CN(C(=O)C3CCNCC3)C2)ccc(CCB(O)O)c1O
InChIInChI=1S/C18H25BN2O7/c22-16-11(3-6-19(26)27)1-2-14(15(16)18(24)25)28-13-9-21(10-13)17(23)12-4-7-20-8-5-12/h1-2,12-13,20,22,26-27H,3-10H2,(H,24,25)
InChIKeyYQWUBRUGRAEOBT-UHFFFAOYSA-N
MW392.22 g/mol
LogP-0.31
Rot. Bonds7

About 3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid

3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid (PubChem CID 152568012) has the molecular formula C18H25BN2O7 and a molecular weight of 392.22 g/mol. Its IUPAC name is 3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid
PubChem CID152568012
Molecular FormulaC18H25BN2O7
Molecular Weight392.22 g/mol
Exact Mass392.18
IUPAC Name3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1c(OC2CN(C(=O)C3CCNCC3)C2)ccc(CCB(O)O)c1O
InChIInChI=1S/C18H25BN2O7/c22-16-11(3-6-19(26)27)1-2-14(15(16)18(24)25)28-13-9-21(10-13)17(23)12-4-7-20-8-5-12/h1-2,12-13,20,22,26-27H,3-10H2,(H,24,25)
InChIKeyYQWUBRUGRAEOBT-UHFFFAOYSA-N
XLogP-0.31
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
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)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid
CID 142513905
2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 155601035
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-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 147166354
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-(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-[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
3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid
CID 142513916
3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid
CID 142513970

Frequently Asked Questions

What is the IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid (CID 152568012) is 3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid is O=C(O)c1c(OC2CN(C(=O)C3CCNCC3)C2)ccc(CCB(O)O)c1O.
What is the InChIKey of 3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid?
The InChIKey is YQWUBRUGRAEOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O7/c22-16-11(3-6-19(26)27)1-2-14(15(16)18(24)25)28-13-9-21(10-13)17(23)12-4-7-20-8-5-12/h1-2,12-13,20,22,26-27H,3-10H2,(H,24,25).
What are the key properties of 3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid?
3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid has a molecular weight of 392.22 g/mol, XLogP of -0.31, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 152568012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).