3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid

C16H17NO5 — CID 125377285

IUPAC3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1conc1[C@@H](O[C@@H]1CCCCO1)c1ccccc1
InChIInChI=1S/C16H17NO5/c18-16(19)12-10-21-17-14(12)15(11-6-2-1-3-7-11)22-13-8-4-5-9-20-13/h1-3,6-7,10,13,15H,4-5,8-9H2,(H,18,19)/t13-,15+/m1/s1
InChIKeyCTEKQMBDOVQCNP-HIFRSBDPSA-N
MW303.31 g/mol
LogP3.01
Rot. Bonds5

About 3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid

3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 125377285) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID125377285
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1conc1[C@@H](O[C@@H]1CCCCO1)c1ccccc1
InChIInChI=1S/C16H17NO5/c18-16(19)12-10-21-17-14(12)15(11-6-2-1-3-7-11)22-13-8-4-5-9-20-13/h1-3,6-7,10,13,15H,4-5,8-9H2,(H,18,19)/t13-,15+/m1/s1
InChIKeyCTEKQMBDOVQCNP-HIFRSBDPSA-N
XLogP3.01
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid
CID 129319621
3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
CID 125383825
3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
CID 125354948
(1R,2R)-2-(oxan-2-yloxy)-1,2-diphenylethanol
CID 71209539
5-(1-azabicyclo[2.2.2]octan-3-yl)-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole
CID 14685550
S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate
CID 135077940
3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole
CID 70385342
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid
CID 21474289
4-(oxan-2-yloxy)benzoic acid
CID 11183645
benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
CID 10499333
oxan-2-yl 2-carbazol-9-yl-2-phenylacetate
CID 20752210

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid (CID 125377285) is 3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid is O=C(O)c1conc1[C@@H](O[C@@H]1CCCCO1)c1ccccc1.
What is the InChIKey of 3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is CTEKQMBDOVQCNP-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H17NO5/c18-16(19)12-10-21-17-14(12)15(11-6-2-1-3-7-11)22-13-8-4-5-9-20-13/h1-3,6-7,10,13,15H,4-5,8-9H2,(H,18,19)/t13-,15+/m1/s1.
What are the key properties of 3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid?
3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 125377285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).