dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H26N2O6 — CID 168634424

IUPACdimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)NC3CCCCC3)cc2)COC1
InChIInChI=1S/C21H26N2O6/c1-27-20(25)17-12-29-13-23(18(17)21(26)28-2)16-10-8-14(9-11-16)19(24)22-15-6-4-3-5-7-15/h8-11,15H,3-7,12-13H2,1-2H3,(H,22,24)
InChIKeyBUOROICYAOQMAF-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.14
Rot. Bonds5

About dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634424) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634424
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Namedimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)NC3CCCCC3)cc2)COC1
InChIInChI=1S/C21H26N2O6/c1-27-20(25)17-12-29-13-23(18(17)21(26)28-2)16-10-8-14(9-11-16)19(24)22-15-6-4-3-5-7-15/h8-11,15H,3-7,12-13H2,1-2H3,(H,22,24)
InChIKeyBUOROICYAOQMAF-UHFFFAOYSA-N
XLogP2.14
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634651
dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635454
dimethyl 3-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632800
dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631565
dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633099
dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634492
dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634249
2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 168632814
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
dimethyl 3-(4-hydroxy-3-propan-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635545
dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166
4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid
CID 168633407

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634424) is dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)NC3CCCCC3)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is BUOROICYAOQMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-27-20(25)17-12-29-13-23(18(17)21(26)28-2)16-10-8-14(9-11-16)19(24)22-15-6-4-3-5-7-15/h8-11,15H,3-7,12-13H2,1-2H3,(H,22,24).
What are the key properties of dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).