ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate

C15H19NO3 — CID 25197670

IUPACethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(C)c(C)c2)=NO1
InChIInChI=1S/C15H19NO3/c1-4-18-15(17)14-8-7-13(16-19-14)12-6-5-10(2)11(3)9-12/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyOGGRAJOWEXFXRN-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.75
Rot. Bonds3

About ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate

ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate (PubChem CID 25197670) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate
PubChem CID25197670
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(C)c(C)c2)=NO1
InChIInChI=1S/C15H19NO3/c1-4-18-15(17)14-8-7-13(16-19-14)12-6-5-10(2)11(3)9-12/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyOGGRAJOWEXFXRN-UHFFFAOYSA-N
XLogP2.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229871
(2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid
CID 25116953
(S)-2-Ethoxy-3-(3-(4,5-dihydro-5-phenethylisoxazol-3-yl)phenyl)propanoic Acid
CID 25116956
5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, methyl ester
CID 10774602
(2R)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid
CID 25116728
(2R)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 25116957
ethyl 3-indan-5-yl-5,6-dihydro-4H-oxazine-6-carboxylate
CID 25197534
5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, ethyl ester
CID 12255519
3-(2-Methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 14998659
Methyl 4-[(1e)-prop-1-en-1-yl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 129839478
Ethyl 3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 131847519
ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate
CID 162398992

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate?
The IUPAC name of ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate (CID 25197670) is ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate is CCOC(=O)C1CCC(c2ccc(C)c(C)c2)=NO1.
What is the InChIKey of ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate?
The InChIKey is OGGRAJOWEXFXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-18-15(17)14-8-7-13(16-19-14)12-6-5-10(2)11(3)9-12/h5-6,9,14H,4,7-8H2,1-3H3.
What are the key properties of ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate?
ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate is sourced from PubChem (CID 25197670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).