methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate

C12H12BrNO4 — CID 10358244

IUPACmethyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate
SMILESCOC(=O)C1=NOC[C@H](O)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO4/c1-17-12(16)11-10(9(15)6-18-14-11)7-2-4-8(13)5-3-7/h2-5,9-10,15H,6H2,1H3/t9-,10-/m0/s1
InChIKeyBPJGEGFWIUMXSJ-UWVGGRQHSA-N
MW314.14 g/mol
LogP1.45
Rot. Bonds2

About methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate

methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate (PubChem CID 10358244) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate
PubChem CID10358244
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Namemethyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate
SMILESCOC(=O)C1=NOC[C@H](O)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO4/c1-17-12(16)11-10(9(15)6-18-14-11)7-2-4-8(13)5-3-7/h2-5,9-10,15H,6H2,1H3/t9-,10-/m0/s1
InChIKeyBPJGEGFWIUMXSJ-UWVGGRQHSA-N
XLogP1.45
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
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CID 59417113
methyl 5-bromopyridine-2-carboxylate
CID 7016458
methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
CID 92981046
methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3943866
dimethyl 6-methyl-4-(4-methylphenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57121358
methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate
CID 46830741
methyl (3aS,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1385929
ethane;methyl 5-bromopyridine-2-carboxylate
CID 143416930
methyl 5-(4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 175668866
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate
CID 102107633

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate?
The IUPAC name of methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate (CID 10358244) is methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate?
The canonical SMILES for methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate is COC(=O)C1=NOC[C@H](O)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate?
The InChIKey is BPJGEGFWIUMXSJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-17-12(16)11-10(9(15)6-18-14-11)7-2-4-8(13)5-3-7/h2-5,9-10,15H,6H2,1H3/t9-,10-/m0/s1.
What are the key properties of methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate?
methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate has a molecular weight of 314.14 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4-(4-bromophenyl)-5-hydroxy-5,6-dihydro-4H-oxazine-3-carboxylate is sourced from PubChem (CID 10358244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).