5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid

C14H13NO4 — CID 115111196

IUPAC5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3(CO)CC3)cc2)on1
InChIInChI=1S/C14H13NO4/c16-8-14(5-6-14)10-3-1-9(2-4-10)12-7-11(13(17)18)15-19-12/h1-4,7,16H,5-6,8H2,(H,17,18)
InChIKeyYSYVVCZGVKAEHS-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.06
Rot. Bonds4

About 5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid

5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 115111196) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID115111196
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3(CO)CC3)cc2)on1
InChIInChI=1S/C14H13NO4/c16-8-14(5-6-14)10-3-1-9(2-4-10)12-7-11(13(17)18)15-19-12/h1-4,7,16H,5-6,8H2,(H,17,18)
InChIKeyYSYVVCZGVKAEHS-UHFFFAOYSA-N
XLogP2.06
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(2-hydroxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111153
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1133644
5-[4-fluoro-3-(hydroxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117345950
5-[4-(carbamoylamino)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117369563
5-(4-propoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 54846705
[1-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]cyclopropyl]methanol
CID 102543893
[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]cyclobutyl]methanol
CID 102543907
5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117444036
5-[4-(4-fluorophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 131955030
5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid
CID 117494066
5-[4-(2-methoxy-2-methylpropyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111151
5-(3-hydroxy-4-iodophenyl)-1,2-oxazole-3-carboxylic acid
CID 155392679

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid (CID 115111196) is 5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(C3(CO)CC3)cc2)on1.
What is the InChIKey of 5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is YSYVVCZGVKAEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-8-14(5-6-14)10-3-1-9(2-4-10)12-7-11(13(17)18)15-19-12/h1-4,7,16H,5-6,8H2,(H,17,18).
What are the key properties of 5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid?
5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 115111196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).