(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

C19H23BN2O8-2 — CID 167343927

IUPAC(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
SMILESO=C([O-])c1c(OC2CN(C(=O)C[C@@H]3CNCCO3)C2)ccc2c1O[B-](O)(O)[C@@H]1C[C@H]21
InChIInChI=1S/C19H24BN2O8/c23-16(5-10-7-21-3-4-28-10)22-8-11(9-22)29-15-2-1-12-13-6-14(13)20(26,27)30-18(12)17(15)19(24)25/h1-2,10-11,13-14,21,26-27H,3-9H2,(H,24,25)/q-1/p-1/t10-,13-,14-/m1/s1
InChIKeyQGXBROQKVHXZNL-LERXQTSPSA-M
MW418.21 g/mol
LogP-1.81
Rot. Bonds5

About (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

(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 (PubChem CID 167343927) has the molecular formula C19H23BN2O8-2 and a molecular weight of 418.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167343927
Molecular FormulaC19H23BN2O8-2
Molecular Weight418.21 g/mol
Exact Mass418.16
IUPAC Name(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
SMILESO=C([O-])c1c(OC2CN(C(=O)C[C@@H]3CNCCO3)C2)ccc2c1O[B-](O)(O)[C@@H]1C[C@H]21
InChIInChI=1S/C19H24BN2O8/c23-16(5-10-7-21-3-4-28-10)22-8-11(9-22)29-15-2-1-12-13-6-14(13)20(26,27)30-18(12)17(15)19(24)25/h1-2,10-11,13-14,21,26-27H,3-9H2,(H,24,25)/q-1/p-1/t10-,13-,14-/m1/s1
InChIKeyQGXBROQKVHXZNL-LERXQTSPSA-M
XLogP-1.81
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

2-hydroxy-6-[1-(2-morpholin-2-ylacetyl)azetidin-3-yl]oxy-3-(2-oxoboranylethyl)benzoic acid
CID 175080867
(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
(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
9-(2-fluoroethoxy)-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylate
CID 163884020
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
disodium bis((2R,4S)-9-[1-(2-aminoethyl)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 164945237
(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
(2R,4S)-9-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]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 167343908
(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
[(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium
CID 174039199
(2R,4S)-9-[1-[(3R,5S)-5-carbamoylpyrrolidin-3-yl]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 174039373
(2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]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 167343784

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C([O-])c1c(OC2CN(C(=O)C[C@@H]3CNCCO3)C2)ccc2c1O[B-](O)(O)[C@@H]1C[C@H]21.
What is the InChIKey of (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?
The InChIKey is QGXBROQKVHXZNL-LERXQTSPSA-M. The full InChI is InChI=1S/C19H24BN2O8/c23-16(5-10-7-21-3-4-28-10)22-8-11(9-22)29-15-2-1-12-13-6-14(13)20(26,27)30-18(12)17(15)19(24)25/h1-2,10-11,13-14,21,26-27H,3-9H2,(H,24,25)/q-1/p-1/t10-,13-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.21 g/mol, XLogP of -1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167343927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).