methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C17H19ClN2O6 — CID 2214452

IUPACmethyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2cc(Cl)ccc2OCC(=O)OCC)[C@H]1C(=O)OC
InChIInChI=1S/C17H19ClN2O6/c1-4-25-13(21)8-26-12-6-5-10(18)7-11(12)15-14(16(22)24-3)9(2)19-17(23)20-15/h5-7,14-15H,2,4,8H2,1,3H3,(H2,19,20,23)/t14-,15+/m0/s1
InChIKeyDNKNPXLEYOOJIR-LSDHHAIUSA-N
MW382.80 g/mol
LogP1.94
Rot. Bonds6

About methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2214452) has the molecular formula C17H19ClN2O6 and a molecular weight of 382.80 g/mol. Its IUPAC name is methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2214452
Molecular FormulaC17H19ClN2O6
Molecular Weight382.80 g/mol
Exact Mass382.09
IUPAC Namemethyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2cc(Cl)ccc2OCC(=O)OCC)[C@H]1C(=O)OC
InChIInChI=1S/C17H19ClN2O6/c1-4-25-13(21)8-26-12-6-5-10(18)7-11(12)15-14(16(22)24-3)9(2)19-17(23)20-15/h5-7,14-15H,2,4,8H2,1,3H3,(H2,19,20,23)/t14-,15+/m0/s1
InChIKeyDNKNPXLEYOOJIR-LSDHHAIUSA-N
XLogP1.94
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate with MolForge

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Related Compounds

ethyl 2-(4-chloro-2-cycloheptylphenoxy)acetate
CID 11688175
ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid
CID 165133464
methyl (4S,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2377256
methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1093045
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide
CID 2242862
methyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2324779
methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2239550
propan-2-yl 4-(2,4-dichlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4293623
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
ethyl (4S)-4-(5-chloro-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 893219

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2214452) is methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@H](c2cc(Cl)ccc2OCC(=O)OCC)[C@H]1C(=O)OC.
What is the InChIKey of methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is DNKNPXLEYOOJIR-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H19ClN2O6/c1-4-25-13(21)8-26-12-6-5-10(18)7-11(12)15-14(16(22)24-3)9(2)19-17(23)20-15/h5-7,14-15H,2,4,8H2,1,3H3,(H2,19,20,23)/t14-,15+/m0/s1.
What are the key properties of methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 382.80 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2214452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).