2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid

C12H13NO3 — CID 18377518

IUPAC2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid
SMILESCC1OC(c2ccccc2)=NC1CC(=O)O
InChIInChI=1S/C12H13NO3/c1-8-10(7-11(14)15)13-12(16-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,15)
InChIKeyZMRGXJPDUIKSGZ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.70
Rot. Bonds3

About 2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid

2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid (PubChem CID 18377518) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid
PubChem CID18377518
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid
SMILESCC1OC(c2ccccc2)=NC1CC(=O)O
InChIInChI=1S/C12H13NO3/c1-8-10(7-11(14)15)13-12(16-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,15)
InChIKeyZMRGXJPDUIKSGZ-UHFFFAOYSA-N
XLogP1.70
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-4-ethyl-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole
CID 89325688
2-[(4S,5S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 10017392
(4S,5S)-5-methyl-2,4-diphenyl-4,5-dihydro-1,3-oxazole
CID 13191729
[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
CID 15634536
2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-ol
CID 66628295
methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 70260974
[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 15259255
4-(bromomethyl)-2-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 67522532
(4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 70256728
2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 70985786
ethyl 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 23561154
(2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 140501655

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid?
The IUPAC name of 2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid (CID 18377518) is 2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid.
What is the SMILES notation for 2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid?
The canonical SMILES for 2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid is CC1OC(c2ccccc2)=NC1CC(=O)O.
What is the InChIKey of 2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid?
The InChIKey is ZMRGXJPDUIKSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-10(7-11(14)15)13-12(16-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,15).
What are the key properties of 2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid?
2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid has a molecular weight of 219.24 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid is sourced from PubChem (CID 18377518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).