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

C16H19NO3 — CID 117435830

IUPAC3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid
SMILESCC1COC(c2ccc(C(CC(=O)O)C3CC3)cc2)=N1
InChIInChI=1S/C16H19NO3/c1-10-9-20-16(17-10)13-6-4-12(5-7-13)14(8-15(18)19)11-2-3-11/h4-7,10-11,14H,2-3,8-9H2,1H3,(H,18,19)
InChIKeyNIFFEMQNXHVKCP-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.82
Rot. Bonds5

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

3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid (PubChem CID 117435830) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid
PubChem CID117435830
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid
SMILESCC1COC(c2ccc(C(CC(=O)O)C3CC3)cc2)=N1
InChIInChI=1S/C16H19NO3/c1-10-9-20-16(17-10)13-6-4-12(5-7-13)14(8-15(18)19)11-2-3-11/h4-7,10-11,14H,2-3,8-9H2,1H3,(H,18,19)
InChIKeyNIFFEMQNXHVKCP-UHFFFAOYSA-N
XLogP2.82
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid
CID 117373607
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
3-cyclopropyl-3-(6-methyl-3-pyridinyl)propanoic acid
CID 83819863
2-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-oxazole
CID 22006286
3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
CID 117484279
3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane
CID 144917380
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-[4-(5-chloropyrazol-1-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117469780
3-cyclopropyl-3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid
CID 117107780
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852
3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid
CID 117364715
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid (CID 117435830) is 3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid is CC1COC(c2ccc(C(CC(=O)O)C3CC3)cc2)=N1.
What is the InChIKey of 3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid?
The InChIKey is NIFFEMQNXHVKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-9-20-16(17-10)13-6-4-12(5-7-13)14(8-15(18)19)11-2-3-11/h4-7,10-11,14H,2-3,8-9H2,1H3,(H,18,19).
What are the key properties of 3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid?
3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 117435830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).