(3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid

C18H15NO5 — CID 67464500

IUPAC(3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid
SMILESCO[C@H](CC(=O)O)C(=O)c1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C18H15NO5/c1-23-15(10-16(20)21)17(22)12-7-8-13-14(9-12)24-18(19-13)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyVKYWGPDMLRTHAX-OAHLLOKOSA-N
MW325.32 g/mol
LogP3.17
Rot. Bonds6

About (3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid

(3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid (PubChem CID 67464500) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid
PubChem CID67464500
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid
SMILESCO[C@H](CC(=O)O)C(=O)c1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C18H15NO5/c1-23-15(10-16(20)21)17(22)12-7-8-13-14(9-12)24-18(19-13)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyVKYWGPDMLRTHAX-OAHLLOKOSA-N
XLogP3.17
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid
CID 67466234
3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one
CID 67466384
(4-chlorophenyl)-(2-phenyl-1,3-benzoxazol-6-yl)methanone
CID 142481869
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
2-hydroxy-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-6-yl]ethanone
CID 149261528
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 42519585
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
CID 110494543
2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46378855
6-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzoxazole
CID 147790794
2-methoxy-1,4-diphenylbutane-1,4-dione
CID 11459858

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid?
The IUPAC name of (3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid (CID 67464500) is (3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid.
What is the SMILES notation for (3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid?
The canonical SMILES for (3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid is CO[C@H](CC(=O)O)C(=O)c1ccc2nc(-c3ccccc3)oc2c1.
What is the InChIKey of (3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid?
The InChIKey is VKYWGPDMLRTHAX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15NO5/c1-23-15(10-16(20)21)17(22)12-7-8-13-14(9-12)24-18(19-13)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid?
(3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid has a molecular weight of 325.32 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid is sourced from PubChem (CID 67464500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).