6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate

C21H29BN2O8 — CID 156730254

IUPAC6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate
SMILESC[N+]1(C)CCO[C@@H](CC(=O)N2CC(Oc3ccc([C@@H]4C[C@@H]4B(O)O)c([O-])c3C(=O)O)C2)C1
InChIInChI=1S/C21H29BN2O8/c1-24(2)5-6-31-12(11-24)7-18(25)23-9-13(10-23)32-17-4-3-14(15-8-16(15)22(29)30)20(26)19(17)21(27)28/h3-4,12-13,15-16,29-30H,5-11H2,1-2H3,(H-,26,27,28)/t12-,15-,16-/m0/s1
InChIKeyTXGPUVODTDCQKN-RCBQFDQVSA-N
MW448.28 g/mol
LogP-0.76
Rot. Bonds7

About 6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate

6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate (PubChem CID 156730254) has the molecular formula C21H29BN2O8 and a molecular weight of 448.28 g/mol. Its IUPAC name is 6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate.

Molecular Properties

Compound Name6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate
PubChem CID156730254
Molecular FormulaC21H29BN2O8
Molecular Weight448.28 g/mol
Exact Mass448.20
IUPAC Name6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate
SMILESC[N+]1(C)CCO[C@@H](CC(=O)N2CC(Oc3ccc([C@@H]4C[C@@H]4B(O)O)c([O-])c3C(=O)O)C2)C1
InChIInChI=1S/C21H29BN2O8/c1-24(2)5-6-31-12(11-24)7-18(25)23-9-13(10-23)32-17-4-3-14(15-8-16(15)22(29)30)20(26)19(17)21(27)28/h3-4,12-13,15-16,29-30H,5-11H2,1-2H3,(H-,26,27,28)/t12-,15-,16-/m0/s1
InChIKeyTXGPUVODTDCQKN-RCBQFDQVSA-N
XLogP-0.76
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 156730249
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
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
6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730191
(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
3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid
CID 156730280
(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-[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-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730420
2-(oxolan-2-yl)-1-(3-phenoxyazetidin-1-yl)ethanone
CID 141336807

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate?
The IUPAC name of 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) is 6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate.
What is the SMILES notation for 6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate?
The canonical SMILES for 6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate is C[N+]1(C)CCO[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 6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate?
The InChIKey is TXGPUVODTDCQKN-RCBQFDQVSA-N. The full InChI is InChI=1S/C21H29BN2O8/c1-24(2)5-6-31-12(11-24)7-18(25)23-9-13(10-23)32-17-4-3-14(15-8-16(15)22(29)30)20(26)19(17)21(27)28/h3-4,12-13,15-16,29-30H,5-11H2,1-2H3,(H-,26,27,28)/t12-,15-,16-/m0/s1.
What are the key properties of 6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate?
6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate has a molecular weight of 448.28 g/mol, XLogP of -0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S)-2-boronocyclopropyl]-2-carboxy-3-[1-[2-[(2S)-4,4-dimethylmorpholin-4-ium-2-yl]acetyl]azetidin-3-yl]oxyphenolate is sourced from PubChem (CID 156730254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).