(4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile

C21H21N3O3 — CID 58466146

IUPAC(4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile
SMILESCC(C)(C)COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(C#N)ccc1O2
InChIInChI=1S/C21H21N3O3/c1-20(2,3)11-25-14-5-7-18-16(9-14)21(12-26-19(23)24-21)15-8-13(10-22)4-6-17(15)27-18/h4-9H,11-12H2,1-3H3,(H2,23,24)/t21-/m1/s1
InChIKeyGKHCZVSSDRCYCT-OAQYLSRUSA-N
MW363.42 g/mol
LogP3.68
Rot. Bonds2

About (4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile

(4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile (PubChem CID 58466146) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile
PubChem CID58466146
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile
SMILESCC(C)(C)COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(C#N)ccc1O2
InChIInChI=1S/C21H21N3O3/c1-20(2,3)11-25-14-5-7-18-16(9-14)21(12-26-19(23)24-21)15-8-13(10-22)4-6-17(15)27-18/h4-9H,11-12H2,1-3H3,(H2,23,24)/t21-/m1/s1
InChIKeyGKHCZVSSDRCYCT-OAQYLSRUSA-N
XLogP3.68
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
(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
(4S)-2'-(2,2-dimethylpropoxy)-7'-[(3S)-oxan-3-yl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67437042
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466307
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67242239
1'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 68576946
1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
CID 67437483
(4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 157057336
(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
3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile
CID 67241717
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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile?
The IUPAC name of (4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile (CID 58466146) is (4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile.
What is the SMILES notation for (4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile?
The canonical SMILES for (4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile is CC(C)(C)COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(C#N)ccc1O2.
What is the InChIKey of (4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile?
The InChIKey is GKHCZVSSDRCYCT-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-20(2,3)11-25-14-5-7-18-16(9-14)21(12-26-19(23)24-21)15-8-13(10-22)4-6-17(15)27-18/h4-9H,11-12H2,1-3H3,(H2,23,24)/t21-/m1/s1.
What are the key properties of (4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile?
(4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile has a molecular weight of 363.42 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile is sourced from PubChem (CID 58466146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).