methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C14H15BrN2O5 — CID 2239550

IUPACmethyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2ccc(OC)c(O)c2Br)[C@@H]1C(=O)OC
InChIInChI=1S/C14H15BrN2O5/c1-6-9(13(19)22-3)11(17-14(20)16-6)7-4-5-8(21-2)12(18)10(7)15/h4-5,9,11,18H,1H2,2-3H3,(H2,16,17,20)/t9-,11-/m1/s1
InChIKeyLKAYSRUHZYTIIY-MWLCHTKSSA-N
MW371.19 g/mol
LogP1.82
Rot. Bonds3

About methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2239550) has the molecular formula C14H15BrN2O5 and a molecular weight of 371.19 g/mol. Its IUPAC name is methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2239550
Molecular FormulaC14H15BrN2O5
Molecular Weight371.19 g/mol
Exact Mass370.02
IUPAC Namemethyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2ccc(OC)c(O)c2Br)[C@@H]1C(=O)OC
InChIInChI=1S/C14H15BrN2O5/c1-6-9(13(19)22-3)11(17-14(20)16-6)7-4-5-8(21-2)12(18)10(7)15/h4-5,9,11,18H,1H2,2-3H3,(H2,16,17,20)/t9-,11-/m1/s1
InChIKeyLKAYSRUHZYTIIY-MWLCHTKSSA-N
XLogP1.82
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2324779
methyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5162709
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
methyl (4S,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2377256
methyl 4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate
CID 4157025
methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 2126819
methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate
CID 2240657
methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2214452
(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2200788
[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate
CID 4749084
2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054910
methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5051850

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2239550) is methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@H](c2ccc(OC)c(O)c2Br)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is LKAYSRUHZYTIIY-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H15BrN2O5/c1-6-9(13(19)22-3)11(17-14(20)16-6)7-4-5-8(21-2)12(18)10(7)15/h4-5,9,11,18H,1H2,2-3H3,(H2,16,17,20)/t9-,11-/m1/s1.
What are the key properties of methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 371.19 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2239550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).