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

C14H15NO4 — CID 10989055

IUPACethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1C(C(=O)c2ccccc2)=NO[C@H]1C
InChIInChI=1S/C14H15NO4/c1-3-18-14(17)11-9(2)19-15-12(11)13(16)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3/t9-,11-/m0/s1
InChIKeyICQSGZXCFOZWAR-ONGXEEELSA-N
MW261.28 g/mol
LogP1.82
Rot. Bonds4

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

ethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 10989055) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID10989055
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1C(C(=O)c2ccccc2)=NO[C@H]1C
InChIInChI=1S/C14H15NO4/c1-3-18-14(17)11-9(2)19-15-12(11)13(16)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3/t9-,11-/m0/s1
InChIKeyICQSGZXCFOZWAR-ONGXEEELSA-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

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Ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate
CID 86257499
Butyl 3-(4-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 122396304
4-(2-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one
CID 139215872
4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one
CID 139215873
Ethyl 5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 14921232
3a,4,5,6,7,7a-Hexahydro-1,2-benzoxazol-3-yl(phenyl)methanone
CID 85954010
4,5-Isoxazoledicarboxylic acid, 4,5-dihydro-3-phenyl-, dimethyl ester, cis-
CID 140266
ethyl (2E)-3-[(4-fluorophenyl)methyl]-2-methoxyimino-4-oxopentanoate
CID 60011552
Ethyl 3-(4-fluorobenzyl)-2-(methoxyimino)-4-oxopentanoate
CID 72621442

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 10989055) is ethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate is CCOC(=O)[C@@H]1C(C(=O)c2ccccc2)=NO[C@H]1C.
What is the InChIKey of ethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is ICQSGZXCFOZWAR-ONGXEEELSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-18-14(17)11-9(2)19-15-12(11)13(16)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of ethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
ethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-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,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 10989055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).