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

C16H19ClN2O5 — CID 168632059

IUPACdimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N(C)C)c(Cl)c2)COC1
InChIInChI=1S/C16H19ClN2O5/c1-18(2)13-6-5-10(7-12(13)17)19-9-24-8-11(15(20)22-3)14(19)16(21)23-4/h5-7H,8-9H2,1-4H3
InChIKeyIZYGJGFPJKFELK-UHFFFAOYSA-N
MW354.79 g/mol
LogP1.80
Rot. Bonds4

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

dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632059) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632059
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Namedimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N(C)C)c(Cl)c2)COC1
InChIInChI=1S/C16H19ClN2O5/c1-18(2)13-6-5-10(7-12(13)17)19-9-24-8-11(15(20)22-3)14(19)16(21)23-4/h5-7H,8-9H2,1-4H3
InChIKeyIZYGJGFPJKFELK-UHFFFAOYSA-N
XLogP1.80
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-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-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633310
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635201
[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
CID 168631517
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631652
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632059) is dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N(C)C)c(Cl)c2)COC1.
What is the InChIKey of dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is IZYGJGFPJKFELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-18(2)13-6-5-10(7-12(13)17)19-9-24-8-11(15(20)22-3)14(19)16(21)23-4/h5-7H,8-9H2,1-4H3.
What are the key properties of dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 354.79 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).