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

C15H17NO5 — CID 11220017

IUPACmethyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2C(=O)OC[C@H](c3ccccc3)N2O1
InChIInChI=1S/C15H17NO5/c1-15(14(18)19-2)8-11-13(17)20-9-12(16(11)21-15)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+,15+/m0/s1
InChIKeyVNZYZMDYHIKQKG-YWPYICTPSA-N
MW291.30 g/mol
LogP1.22
Rot. Bonds2

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

methyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate (PubChem CID 11220017) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
PubChem CID11220017
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2C(=O)OC[C@H](c3ccccc3)N2O1
InChIInChI=1S/C15H17NO5/c1-15(14(18)19-2)8-11-13(17)20-9-12(16(11)21-15)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+,15+/m0/s1
InChIKeyVNZYZMDYHIKQKG-YWPYICTPSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
The IUPAC name of methyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate (CID 11220017) is methyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate.
What is the SMILES notation for methyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
The canonical SMILES for methyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate is COC(=O)[C@@]1(C)C[C@H]2C(=O)OC[C@H](c3ccccc3)N2O1.
What is the InChIKey of methyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
The InChIKey is VNZYZMDYHIKQKG-YWPYICTPSA-N. The full InChI is InChI=1S/C15H17NO5/c1-15(14(18)19-2)8-11-13(17)20-9-12(16(11)21-15)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+,15+/m0/s1.
What are the key properties of methyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
methyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,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 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate is sourced from PubChem (CID 11220017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).