(4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C26H33BN2O5 — CID 58466224

IUPAC(4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC(C)(C)COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1O2
InChIInChI=1S/C26H33BN2O5/c1-23(2,3)14-30-17-9-11-21-19(13-17)26(15-31-22(28)29-26)18-12-16(8-10-20(18)32-21)27-33-24(4,5)25(6,7)34-27/h8-13H,14-15H2,1-7H3,(H2,28,29)/t26-/m1/s1
InChIKeyFLWPWBVPLUBXTH-AREMUKBSSA-N
MW464.37 g/mol
LogP4.10
Rot. Bonds3

About (4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

(4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 58466224) has the molecular formula C26H33BN2O5 and a molecular weight of 464.37 g/mol. Its IUPAC name is (4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID58466224
Molecular FormulaC26H33BN2O5
Molecular Weight464.37 g/mol
Exact Mass464.25
IUPAC Name(4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC(C)(C)COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1O2
InChIInChI=1S/C26H33BN2O5/c1-23(2,3)14-30-17-9-11-21-19(13-17)26(15-31-22(28)29-26)18-12-16(8-10-20(18)32-21)27-33-24(4,5)25(6,7)34-27/h8-13H,14-15H2,1-7H3,(H2,28,29)/t26-/m1/s1
InChIKeyFLWPWBVPLUBXTH-AREMUKBSSA-N
XLogP4.10
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine with MolForge

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Related Compounds

(4S)-2'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 58466214
(4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile
CID 58466146
(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
(4R)-2'-bromo-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 158766582
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67242239
(4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67437042
1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
CID 67437483
1'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 68576946
(4S)-7'-[(3-methyloxetan-3-yl)methoxy]-3'-phenylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 45256482
1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol;(4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine
CID 162008967
7'-(2-fluoro-3-pyridinyl)-3'-(2-methoxy-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 58466137
2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 87503806

Frequently Asked Questions

What is the IUPAC name of (4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 58466224) is (4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is CC(C)(C)COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1O2.
What is the InChIKey of (4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is FLWPWBVPLUBXTH-AREMUKBSSA-N. The full InChI is InChI=1S/C26H33BN2O5/c1-23(2,3)14-30-17-9-11-21-19(13-17)26(15-31-22(28)29-26)18-12-16(8-10-20(18)32-21)27-33-24(4,5)25(6,7)34-27/h8-13H,14-15H2,1-7H3,(H2,28,29)/t26-/m1/s1.
What are the key properties of (4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 464.37 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2'-(2,2-dimethylpropoxy)-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 58466224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).