(2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

C14H17NO4 — CID 101428815

IUPAC(2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESCCO[C@@H]1C[C@H]2C(=O)OC[C@@H](c3ccccc3)N2O1
InChIInChI=1S/C14H17NO4/c1-2-17-13-8-11-14(16)18-9-12(15(11)19-13)10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyZAEZNQXUNWJJQR-AVGNSLFASA-N
MW263.29 g/mol
LogP1.65
Rot. Bonds3

About (2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

(2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (PubChem CID 101428815) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
PubChem CID101428815
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESCCO[C@@H]1C[C@H]2C(=O)OC[C@@H](c3ccccc3)N2O1
InChIInChI=1S/C14H17NO4/c1-2-17-13-8-11-14(16)18-9-12(15(11)19-13)10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyZAEZNQXUNWJJQR-AVGNSLFASA-N
XLogP1.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The IUPAC name of (2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (CID 101428815) is (2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.
What is the SMILES notation for (2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The canonical SMILES for (2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is CCO[C@@H]1C[C@H]2C(=O)OC[C@@H](c3ccccc3)N2O1.
What is the InChIKey of (2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The InChIKey is ZAEZNQXUNWJJQR-AVGNSLFASA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-17-13-8-11-14(16)18-9-12(15(11)19-13)10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of (2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
(2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one has a molecular weight of 263.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7R)-2-ethoxy-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is sourced from PubChem (CID 101428815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).