2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid

C14H17NO3 — CID 82295766

IUPAC2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESCC(C)c1ccc(C2=NOC(CC(=O)O)C2)cc1
InChIInChI=1S/C14H17NO3/c1-9(2)10-3-5-11(6-4-10)13-7-12(18-15-13)8-14(16)17/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)
InChIKeyGETAPEYDYCODEW-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.78
Rot. Bonds4

About 2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid

2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid (PubChem CID 82295766) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
PubChem CID82295766
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESCC(C)c1ccc(C2=NOC(CC(=O)O)C2)cc1
InChIInChI=1S/C14H17NO3/c1-9(2)10-3-5-11(6-4-10)13-7-12(18-15-13)8-14(16)17/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)
InChIKeyGETAPEYDYCODEW-UHFFFAOYSA-N
XLogP2.78
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

3-(4-chlorophenyl)-5-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 59544906
2-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)acetic acid
CID 105434695
methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10800894
2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-methyl-N-(1-phenylethyl)acetamide
CID 135973075
[3-[4-(1-methoxyethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 145467792
2-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 10526731
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-ethyl-2-methylpropanamide
CID 42669706
N-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,2-diphenylacetamide
CID 5077825
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide
CID 42816043
N-benzyl-2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide
CID 135973055
(1S)-1-phenyl-2-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanol
CID 11471142
(5S)-5-methyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 95658934

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid (CID 82295766) is 2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid is CC(C)c1ccc(C2=NOC(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The InChIKey is GETAPEYDYCODEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)10-3-5-11(6-4-10)13-7-12(18-15-13)8-14(16)17/h3-6,9,12H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid has a molecular weight of 247.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 82295766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).