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

C15H17NO5 — CID 11197066

IUPACmethyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(c3ccccc3)C(=O)OC[C@H](C)N2O1
InChIInChI=1S/C15H17NO5/c1-10-9-20-14(18)15(11-6-4-3-5-7-11)8-12(13(17)19-2)21-16(10)15/h3-7,10,12H,8-9H2,1-2H3/t10-,12+,15+/m0/s1
InChIKeyXEGCHWUGCJINEU-JVLSTEMRSA-N
MW291.30 g/mol
LogP1.01
Rot. Bonds2

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

methyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate (PubChem CID 11197066) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
PubChem CID11197066
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(c3ccccc3)C(=O)OC[C@H](C)N2O1
InChIInChI=1S/C15H17NO5/c1-10-9-20-14(18)15(11-6-4-3-5-7-11)8-12(13(17)19-2)21-16(10)15/h3-7,10,12H,8-9H2,1-2H3/t10-,12+,15+/m0/s1
InChIKeyXEGCHWUGCJINEU-JVLSTEMRSA-N
XLogP1.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
The IUPAC name of methyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate (CID 11197066) is methyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate.
What is the SMILES notation for methyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
The canonical SMILES for methyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate is COC(=O)[C@H]1C[C@@]2(c3ccccc3)C(=O)OC[C@H](C)N2O1.
What is the InChIKey of methyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
The InChIKey is XEGCHWUGCJINEU-JVLSTEMRSA-N. The full InChI is InChI=1S/C15H17NO5/c1-10-9-20-14(18)15(11-6-4-3-5-7-11)8-12(13(17)19-2)21-16(10)15/h3-7,10,12H,8-9H2,1-2H3/t10-,12+,15+/m0/s1.
What are the key properties of methyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
methyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate is sourced from PubChem (CID 11197066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).