(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

C21H28BN2O7- — CID 164945247

IUPAC(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
SMILESCN1CCO[C@H](CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)C[B-](O)(O)[C@H]3C[C@@H]43)C2)C1
InChIInChI=1S/C21H28BN2O7/c1-23-4-5-30-12(9-23)6-19(25)24-10-13(11-24)31-18-3-2-14-15-7-17(15)22(28,29)8-16(14)20(18)21(26)27/h2-3,12-13,15,17,28-29H,4-11H2,1H3,(H,26,27)/q-1/t12-,15+,17+/m1/s1
InChIKeyODVPCTVDXNKQQE-PVUWLOKVSA-N
MW431.27 g/mol
LogP0.07
Rot. Bonds5

About (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

(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 (PubChem CID 164945247) has the molecular formula C21H28BN2O7- and a molecular weight of 431.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164945247
Molecular FormulaC21H28BN2O7-
Molecular Weight431.27 g/mol
Exact Mass431.20
IUPAC Name(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
SMILESCN1CCO[C@H](CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)C[B-](O)(O)[C@H]3C[C@@H]43)C2)C1
InChIInChI=1S/C21H28BN2O7/c1-23-4-5-30-12(9-23)6-19(25)24-10-13(11-24)31-18-3-2-14-15-7-17(15)22(28,29)8-16(14)20(18)21(26)27/h2-3,12-13,15,17,28-29H,4-11H2,1H3,(H,26,27)/q-1/t12-,15+,17+/m1/s1
InChIKeyODVPCTVDXNKQQE-PVUWLOKVSA-N
XLogP0.07
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
2-hydroxy-6-[1-[2-[(2S)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 164883501
3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 156730249
(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
(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
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
9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 167343747
2-(4-methylmorpholin-2-yl)-1-pyrrolidin-1-ylethanone
CID 69087752
disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)
CID 175784873
(2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 167343943
2-(oxolan-2-yl)-1-(3-phenoxyazetidin-1-yl)ethanone
CID 141336807
(4R)-9-[1-(2-amino-2-carboxypropyl)azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 174039554

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCO[C@H](CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)C[B-](O)(O)[C@H]3C[C@@H]43)C2)C1.
What is the InChIKey of (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?
The InChIKey is ODVPCTVDXNKQQE-PVUWLOKVSA-N. The full InChI is InChI=1S/C21H28BN2O7/c1-23-4-5-30-12(9-23)6-19(25)24-10-13(11-24)31-18-3-2-14-15-7-17(15)22(28,29)8-16(14)20(18)21(26)27/h2-3,12-13,15,17,28-29H,4-11H2,1H3,(H,26,27)/q-1/t12-,15+,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.27 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164945247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).