dimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C20H23ClN2O8 — CID 168635996

IUPACdimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)c(CC(NC(C)=O)C(=O)OC)c2)COC1
InChIInChI=1S/C20H23ClN2O8/c1-11(24)22-16(19(26)29-3)8-12-7-13(5-6-15(12)21)23-10-31-9-14(18(25)28-2)17(23)20(27)30-4/h5-7,16H,8-10H2,1-4H3,(H,22,24)
InChIKeyJEDMLQBIUWERBC-UHFFFAOYSA-N
MW454.86 g/mol
LogP0.95
Rot. Bonds7

About dimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635996) has the molecular formula C20H23ClN2O8 and a molecular weight of 454.86 g/mol. Its IUPAC name is dimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635996
Molecular FormulaC20H23ClN2O8
Molecular Weight454.86 g/mol
Exact Mass454.11
IUPAC Namedimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)c(CC(NC(C)=O)C(=O)OC)c2)COC1
InChIInChI=1S/C20H23ClN2O8/c1-11(24)22-16(19(26)29-3)8-12-7-13(5-6-15(12)21)23-10-31-9-14(18(25)28-2)17(23)20(27)30-4/h5-7,16H,8-10H2,1-4H3,(H,22,24)
InChIKeyJEDMLQBIUWERBC-UHFFFAOYSA-N
XLogP0.95
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632059
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634440
dimethyl 3-(4-hydroxy-3-propan-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635545
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(3,4-dichloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632806
dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635201

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635996) is dimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)c(CC(NC(C)=O)C(=O)OC)c2)COC1.
What is the InChIKey of dimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is JEDMLQBIUWERBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O8/c1-11(24)22-16(19(26)29-3)8-12-7-13(5-6-15(12)21)23-10-31-9-14(18(25)28-2)17(23)20(27)30-4/h5-7,16H,8-10H2,1-4H3,(H,22,24).
What are the key properties of dimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 454.86 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(2-acetamido-3-methoxy-3-oxopropyl)-4-chlorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).