methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate

C12H11NO4 — CID 10977353

IUPACmethyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1CON=C1C(=O)c1ccccc1
InChIInChI=1S/C12H11NO4/c1-16-12(15)9-7-17-13-10(9)11(14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyITCRVKHYKJFMGD-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.04
Rot. Bonds3

About methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate

methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 10977353) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID10977353
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namemethyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1CON=C1C(=O)c1ccccc1
InChIInChI=1S/C12H11NO4/c1-16-12(15)9-7-17-13-10(9)11(14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyITCRVKHYKJFMGD-UHFFFAOYSA-N
XLogP1.04
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-acetyl-4-oxo-4-phenylbutanoate
CID 312893
Propanedioic acid, (2-oxo-2-phenylethyl)-, diethyl ester
CID 3386690
3-Phenyl-4-benzoyl-5-isoxazolone
CID 3656450
Ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate
CID 86257499
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
Methyl 2-diazo-6-oxo-6-phenylhexanoate
CID 164687261
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 methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 10977353) is methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate is COC(=O)C1CON=C1C(=O)c1ccccc1.
What is the InChIKey of methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is ITCRVKHYKJFMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-12(15)9-7-17-13-10(9)11(14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3.
What are the key properties of methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 10977353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).