ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate

C14H15NO4 — CID 11832185

IUPACethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1ON=C(C(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C14H15NO4/c1-3-18-14(17)13-9(2)11(15-19-13)12(16)10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3/t9-,13-/m1/s1
InChIKeyAROZUIMGKYUMGI-NOZJJQNGSA-N
MW261.28 g/mol
LogP1.82
Rot. Bonds4

About ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate

ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 11832185) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID11832185
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1ON=C(C(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C14H15NO4/c1-3-18-14(17)13-9(2)11(15-19-13)12(16)10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3/t9-,13-/m1/s1
InChIKeyAROZUIMGKYUMGI-NOZJJQNGSA-N
XLogP1.82
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, ethyl ester
CID 12255519
Butyl 3-(4-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 122396304
methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 15339366
ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 15947730
ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 15947731
(5-Hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone
CID 102009648
methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 122396309
1-Benzoyl-3-ethoxycarbonylacetone imine
CID 129784336
Ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 134953264
Butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 122396302
ethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 642424
3-(3-Benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid
CID 10015614

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 11832185) is ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate is CCOC(=O)[C@@H]1ON=C(C(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is AROZUIMGKYUMGI-NOZJJQNGSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-18-14(17)13-9(2)11(15-19-13)12(16)10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3/t9-,13-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 11832185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).