3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid

C20H27BN2O8 — CID 156730249

IUPAC3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
SMILESCN1CCO[C@H](CC(=O)N2CC(Oc3ccc([C@H]4C[C@H]4B(O)O)c(O)c3C(=O)O)C2)C1
InChIInChI=1S/C20H27BN2O8/c1-22-4-5-30-11(8-22)6-17(24)23-9-12(10-23)31-16-3-2-13(14-7-15(14)21(28)29)19(25)18(16)20(26)27/h2-3,11-12,14-15,25,28-29H,4-10H2,1H3,(H,26,27)/t11-,14-,15-/m1/s1
InChIKeyBVFKNPSKTWPSLR-KCPJHIHWSA-N
MW434.25 g/mol
LogP-0.27
Rot. Bonds7

About 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid

3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid (PubChem CID 156730249) has the molecular formula C20H27BN2O8 and a molecular weight of 434.25 g/mol. Its IUPAC name is 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
PubChem CID156730249
Molecular FormulaC20H27BN2O8
Molecular Weight434.25 g/mol
Exact Mass434.19
IUPAC Name3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
SMILESCN1CCO[C@H](CC(=O)N2CC(Oc3ccc([C@H]4C[C@H]4B(O)O)c(O)c3C(=O)O)C2)C1
InChIInChI=1S/C20H27BN2O8/c1-22-4-5-30-11(8-22)6-17(24)23-9-12(10-23)31-16-3-2-13(14-7-15(14)21(28)29)19(25)18(16)20(26)27/h2-3,11-12,14-15,25,28-29H,4-10H2,1H3,(H,26,27)/t11-,14-,15-/m1/s1
InChIKeyBVFKNPSKTWPSLR-KCPJHIHWSA-N
XLogP-0.27
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-[1-[2-[(2S)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 164883501
(2R,4S)-5,5-dihydroxy-9-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxy-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 164945247
6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate
CID 156730254
disodium bis((2S,4R)-5,5-dihydroxy-9-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxy-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)
CID 175842912
(2R,5R)-6,6-dihydroxy-10-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxy-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),3,9,11-tetraene-9-carboxylic acid
CID 174039187
6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730191
3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid
CID 156730280
6-[1-[(2S)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730344
6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730315
6-[1-[(2R)-2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730393
2-(4-methylmorpholin-2-yl)-1-pyrrolidin-1-ylethanone
CID 69087752
2-hydroxy-6-[1-(2-piperidin-3-ylacetyl)azetidin-3-yl]oxybenzoic acid
CID 155601083

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid (CID 156730249) is 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid is CN1CCO[C@H](CC(=O)N2CC(Oc3ccc([C@H]4C[C@H]4B(O)O)c(O)c3C(=O)O)C2)C1.
What is the InChIKey of 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid?
The InChIKey is BVFKNPSKTWPSLR-KCPJHIHWSA-N. The full InChI is InChI=1S/C20H27BN2O8/c1-22-4-5-30-11(8-22)6-17(24)23-9-12(10-23)31-16-3-2-13(14-7-15(14)21(28)29)19(25)18(16)20(26)27/h2-3,11-12,14-15,25,28-29H,4-10H2,1H3,(H,26,27)/t11-,14-,15-/m1/s1.
What are the key properties of 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid?
3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid has a molecular weight of 434.25 g/mol, XLogP of -0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 156730249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).