2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester

C12H13NO3 — CID 538822

IUPACethyl 5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(C1)C2=CC=CC=C2
InChIInChI=1S/C12H13NO3/c1-2-15-12(14)10-8-11(16-13-10)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3
InChIKeyYNZGZAJXHXGDBF-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.00
Rot. Bonds4

About 2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester

2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester (PubChem CID 538822) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester
PubChem CID538822
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(C1)C2=CC=CC=C2
InChIInChI=1S/C12H13NO3/c1-2-15-12(14)10-8-11(16-13-10)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3
InChIKeyYNZGZAJXHXGDBF-UHFFFAOYSA-N
XLogP2.00
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity282

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Isoxadifen-ethyl
CID 6451155
5-Phenyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 13081532
1-[5-(2,6-Difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]ethanone
CID 66618449
[(3aR,4R,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2E)-2-butoxyimino-3-phenylpropanoate
CID 10052573
Ethyl 5-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 25270952
Benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 44580416
13-Phenylmethoxyimino-oxacyclohexadecan-2-one
CID 122177215
Isoxadifen
CID 6451156
5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, ethyl ester
CID 12255519
5-(4-Methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 25248671
Ethyl 5-phenyl-5-(trifluoromethyl)-4,5-dihydroisoxazole-3-carboxylate
CID 137797238
Ethyl 5-para-tolyl-5-(trifluoromethyl)-4,5-di-hydroisoxazole-3-carboxylate
CID 137797263

Frequently Asked Questions

What is the IUPAC name of 2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester?
The IUPAC name of 2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester (CID 538822) is ethyl 5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for 2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester?
The canonical SMILES for 2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester is CCOC(=O)C1=NOC(C1)C2=CC=CC=C2.
What is the InChIKey of 2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester?
The InChIKey is YNZGZAJXHXGDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-15-12(14)10-8-11(16-13-10)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3.
What are the key properties of 2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester?
2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester has a molecular weight of 219.24 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester is sourced from PubChem (CID 538822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).