dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H19NO7S — CID 168635454

IUPACdimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)C3CC3)cc2)COC1
InChIInChI=1S/C17H19NO7S/c1-23-16(19)14-9-25-10-18(15(14)17(20)24-2)11-3-5-12(6-4-11)26(21,22)13-7-8-13/h3-6,13H,7-10H2,1-2H3
InChIKeyGWHBSDPTNFKZFI-UHFFFAOYSA-N
MW381.41 g/mol
LogP1.02
Rot. Bonds5

About dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635454) has the molecular formula C17H19NO7S and a molecular weight of 381.41 g/mol. Its IUPAC name is dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635454
Molecular FormulaC17H19NO7S
Molecular Weight381.41 g/mol
Exact Mass381.09
IUPAC Namedimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)C3CC3)cc2)COC1
InChIInChI=1S/C17H19NO7S/c1-23-16(19)14-9-25-10-18(15(14)17(20)24-2)11-3-5-12(6-4-11)26(21,22)13-7-8-13/h3-6,13H,7-10H2,1-2H3
InChIKeyGWHBSDPTNFKZFI-UHFFFAOYSA-N
XLogP1.02
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636175
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634492
dimethyl 3-[4-(cyclopropylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634598
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634795
dimethyl 3-[4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600791
dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634424

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635454) is dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)C3CC3)cc2)COC1.
What is the InChIKey of dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is GWHBSDPTNFKZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7S/c1-23-16(19)14-9-25-10-18(15(14)17(20)24-2)11-3-5-12(6-4-11)26(21,22)13-7-8-13/h3-6,13H,7-10H2,1-2H3.
What are the key properties of dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 381.41 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).