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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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).