3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid

C14H17NO3 — CID 117370356

IUPAC3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C2=NCCO2)cc1
InChIInChI=1S/C14H17NO3/c1-14(2,9-12(16)17)11-5-3-10(4-6-11)13-15-7-8-18-13/h3-6H,7-9H2,1-2H3,(H,16,17)
InChIKeyMMJFVEKZUFFASG-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.22
Rot. Bonds4

About 3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid

3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid (PubChem CID 117370356) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid
PubChem CID117370356
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C2=NCCO2)cc1
InChIInChI=1S/C14H17NO3/c1-14(2,9-12(16)17)11-5-3-10(4-6-11)13-15-7-8-18-13/h3-6H,7-9H2,1-2H3,(H,16,17)
InChIKeyMMJFVEKZUFFASG-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4,5-Dihydro-1,3-oxazol-2-yl)phenyl]-2,2-dimethylpropan-1-one
CID 10799530
Methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate
CID 101417790
Methyl 4-(4,5-dihydrooxazol-2-yl)benzoate
CID 10703416
(5R)-2-(4-tert-butylphenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 24881560
(5S)-2-(4-tert-butylphenyl)-5-methyl-4,5-dihydro-1,3-oxazin-6-one
CID 24881620
(4R)-2-(4-tert-butylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazin-6-one
CID 134963709
Methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate
CID 138969207
4-(cyclohexylmethyl)-2-(p-tolyl)oxazol-5(4H)-one
CID 155908029
4-cyclohexyl-2-(p-tolyl)oxazol-5(4H)-one
CID 155908032
4-(4-methylbenzyl)-2-(p-tolyl)oxazol-5(4H)-one
CID 155908107
(4-methyl-2-phenyl-5H-1,3-oxazol-4-yl)methyl dodecanoate
CID 226854
2-[(4S,5S)-4-(2-methylpropyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 9795191

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid (CID 117370356) is 3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(C2=NCCO2)cc1.
What is the InChIKey of 3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid?
The InChIKey is MMJFVEKZUFFASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,9-12(16)17)11-5-3-10(4-6-11)13-15-7-8-18-13/h3-6H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid?
3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117370356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).