(5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid

C14H17NO3 — CID 95658934

IUPAC(5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid
SMILESCC(C)c1ccc(C2=NO[C@](C)(C(=O)O)C2)cc1
InChIInChI=1S/C14H17NO3/c1-9(2)10-4-6-11(7-5-10)12-8-14(3,13(16)17)18-15-12/h4-7,9H,8H2,1-3H3,(H,16,17)/t14-/m0/s1
InChIKeyJWIJDOGMNYECGT-AWEZNQCLSA-N
MW247.29 g/mol
LogP2.78
Rot. Bonds3

About (5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid

(5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 95658934) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid
PubChem CID95658934
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid
SMILESCC(C)c1ccc(C2=NO[C@](C)(C(=O)O)C2)cc1
InChIInChI=1S/C14H17NO3/c1-9(2)10-4-6-11(7-5-10)12-8-14(3,13(16)17)18-15-12/h4-7,9H,8H2,1-3H3,(H,16,17)/t14-/m0/s1
InChIKeyJWIJDOGMNYECGT-AWEZNQCLSA-N
XLogP2.78
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of (5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid (CID 95658934) is (5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for (5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for (5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid is CC(C)c1ccc(C2=NO[C@](C)(C(=O)O)C2)cc1.
What is the InChIKey of (5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is JWIJDOGMNYECGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)10-4-6-11(7-5-10)12-8-14(3,13(16)17)18-15-12/h4-7,9H,8H2,1-3H3,(H,16,17)/t14-/m0/s1.
What are the key properties of (5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid?
(5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 95658934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).