methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate

C15H15NO5 — CID 10913235

IUPACmethyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate
SMILESCOC(=O)C1=CON2[C@@H](C)COC(=O)[C@]12c1ccccc1
InChIInChI=1S/C15H15NO5/c1-10-8-20-14(18)15(11-6-4-3-5-7-11)12(13(17)19-2)9-21-16(10)15/h3-7,9-10H,8H2,1-2H3/t10-,15-/m0/s1
InChIKeyCAXFNVUDCIHJCY-BONVTDFDSA-N
MW289.29 g/mol
LogP1.13
Rot. Bonds2

About methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate

methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate (PubChem CID 10913235) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate
PubChem CID10913235
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namemethyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate
SMILESCOC(=O)C1=CON2[C@@H](C)COC(=O)[C@]12c1ccccc1
InChIInChI=1S/C15H15NO5/c1-10-8-20-14(18)15(11-6-4-3-5-7-11)12(13(17)19-2)9-21-16(10)15/h3-7,9-10H,8H2,1-2H3/t10-,15-/m0/s1
InChIKeyCAXFNVUDCIHJCY-BONVTDFDSA-N
XLogP1.13
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate?
The IUPAC name of methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate (CID 10913235) is methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate.
What is the SMILES notation for methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate?
The canonical SMILES for methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate is COC(=O)C1=CON2[C@@H](C)COC(=O)[C@]12c1ccccc1.
What is the InChIKey of methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate?
The InChIKey is CAXFNVUDCIHJCY-BONVTDFDSA-N. The full InChI is InChI=1S/C15H15NO5/c1-10-8-20-14(18)15(11-6-4-3-5-7-11)12(13(17)19-2)9-21-16(10)15/h3-7,9-10H,8H2,1-2H3/t10-,15-/m0/s1.
What are the key properties of methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate?
methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7S)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-3-carboxylate is sourced from PubChem (CID 10913235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).