2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid

C18H23BN2O7 — CID 175080867

IUPAC2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid
SMILESO=BCCc1ccc(OC2CN(C(=O)CC3CNCCO3)C2)c(C(=O)O)c1O
InChIInChI=1S/C18H23BN2O7/c22-15(7-12-8-20-5-6-27-12)21-9-13(10-21)28-14-2-1-11(3-4-19-26)17(23)16(14)18(24)25/h1-2,12-13,20,23H,3-10H2,(H,24,25)
InChIKeyXUWBJOABFPXDGR-UHFFFAOYSA-N
MW390.20 g/mol
LogP0.07
Rot. Bonds8

About 2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid

2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid (PubChem CID 175080867) has the molecular formula C18H23BN2O7 and a molecular weight of 390.20 g/mol. Its IUPAC name is 2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid
PubChem CID175080867
Molecular FormulaC18H23BN2O7
Molecular Weight390.20 g/mol
Exact Mass390.16
IUPAC Name2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid
SMILESO=BCCc1ccc(OC2CN(C(=O)CC3CNCCO3)C2)c(C(=O)O)c1O
InChIInChI=1S/C18H23BN2O7/c22-15(7-12-8-20-5-6-27-12)21-9-13(10-21)28-14-2-1-11(3-4-19-26)17(23)16(14)18(24)25/h1-2,12-13,20,23H,3-10H2,(H,24,25)
InChIKeyXUWBJOABFPXDGR-UHFFFAOYSA-N
XLogP0.07
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
(2S,4R)-5,5-dihydroxy-9-[1-[2-[(2R)-morpholin-2-yl]acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate
CID 167343927
2-hydroxy-6-[1-[2-[(2S)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 164883501
1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-morpholin-2-ylethanone
CID 70786895
3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 156730249
1-(2-ethylmorpholin-4-yl)-2-morpholin-2-ylethanone
CID 66432993
2-hydroxy-6-[1-(2-piperidin-3-ylacetyl)azetidin-3-yl]oxybenzoic acid
CID 155601083
2-hydroxy-6-[1-(2-piperazin-2-ylacetyl)azetidin-3-yl]oxybenzoic acid
CID 155601073
CID 163488010
CID 163488010
6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid
CID 163677364
1-(azepan-1-yl)-2-morpholin-2-ylethanone
CID 66433560
2-morpholin-2-yl-1-(3-propoxypiperidin-1-yl)ethanone
CID 66427238

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid?
The IUPAC name of 2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid (CID 175080867) is 2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid?
The canonical SMILES for 2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid is O=BCCc1ccc(OC2CN(C(=O)CC3CNCCO3)C2)c(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid?
The InChIKey is XUWBJOABFPXDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O7/c22-15(7-12-8-20-5-6-27-12)21-9-13(10-21)28-14-2-1-11(3-4-19-26)17(23)16(14)18(24)25/h1-2,12-13,20,23H,3-10H2,(H,24,25).
What are the key properties of 2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid?
2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid has a molecular weight of 390.20 g/mol, XLogP of 0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid is sourced from PubChem (CID 175080867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).