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

C14H13BrF2N2O4 — CID 2324779

IUPACmethyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2cc(Br)ccc2OC(F)F)[C@H]1C(=O)OC
InChIInChI=1S/C14H13BrF2N2O4/c1-6-10(12(20)22-2)11(19-14(21)18-6)8-5-7(15)3-4-9(8)23-13(16)17/h3-5,10-11,13H,1H2,2H3,(H2,18,19,21)/t10-,11+/m0/s1
InChIKeyNORAJTRSLSJOEY-WDEREUQCSA-N
MW391.17 g/mol
LogP2.71
Rot. Bonds4

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

methyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2324779) has the molecular formula C14H13BrF2N2O4 and a molecular weight of 391.17 g/mol. Its IUPAC name is methyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2324779
Molecular FormulaC14H13BrF2N2O4
Molecular Weight391.17 g/mol
Exact Mass390.00
IUPAC Namemethyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2cc(Br)ccc2OC(F)F)[C@H]1C(=O)OC
InChIInChI=1S/C14H13BrF2N2O4/c1-6-10(12(20)22-2)11(19-14(21)18-6)8-5-7(15)3-4-9(8)23-13(16)17/h3-5,10-11,13H,1H2,2H3,(H2,18,19,21)/t10-,11+/m0/s1
InChIKeyNORAJTRSLSJOEY-WDEREUQCSA-N
XLogP2.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.17
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2239550
2-[2-[(4S,5S)-5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl]-4-bromophenoxy]acetamide
CID 2242862
methyl (4S,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2377256
methyl (4S,5R)-4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2214452
methyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5162709
methyl 4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate
CID 4157025
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
methyl 2-[[(4S,5S)-4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate
CID 2243214
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 32629663
methyl (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1017802
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,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2324779) is methyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@H](c2cc(Br)ccc2OC(F)F)[C@H]1C(=O)OC.
What is the InChIKey of methyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is NORAJTRSLSJOEY-WDEREUQCSA-N. The full InChI is InChI=1S/C14H13BrF2N2O4/c1-6-10(12(20)22-2)11(19-14(21)18-6)8-5-7(15)3-4-9(8)23-13(16)17/h3-5,10-11,13H,1H2,2H3,(H2,18,19,21)/t10-,11+/m0/s1.
What are the key properties of methyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
methyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 391.17 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2324779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).