(3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid

C14H14N2O5 — CID 134971189

IUPAC(3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid
SMILESCCO[C@@H]1ON=C(c2ccccc2)[C@H]2ON=C(C(=O)O)[C@@H]12
InChIInChI=1S/C14H14N2O5/c1-2-19-14-9-11(13(17)18)16-20-12(9)10(15-21-14)8-6-4-3-5-7-8/h3-7,9,12,14H,2H2,1H3,(H,17,18)/t9-,12+,14-/m1/s1
InChIKeyXVSVBYBSJNHUFL-LJWDBELGSA-N
MW290.27 g/mol
LogP1.24
Rot. Bonds4

About (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid

(3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid (PubChem CID 134971189) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid
PubChem CID134971189
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name(3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid
SMILESCCO[C@@H]1ON=C(c2ccccc2)[C@H]2ON=C(C(=O)O)[C@@H]12
InChIInChI=1S/C14H14N2O5/c1-2-19-14-9-11(13(17)18)16-20-12(9)10(15-21-14)8-6-4-3-5-7-8/h3-7,9,12,14H,2H2,1H3,(H,17,18)/t9-,12+,14-/m1/s1
InChIKeyXVSVBYBSJNHUFL-LJWDBELGSA-N
XLogP1.24
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid?
The IUPAC name of (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid (CID 134971189) is (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid.
What is the SMILES notation for (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid?
The canonical SMILES for (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid is CCO[C@@H]1ON=C(c2ccccc2)[C@H]2ON=C(C(=O)O)[C@@H]12.
What is the InChIKey of (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid?
The InChIKey is XVSVBYBSJNHUFL-LJWDBELGSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-2-19-14-9-11(13(17)18)16-20-12(9)10(15-21-14)8-6-4-3-5-7-8/h3-7,9,12,14H,2H2,1H3,(H,17,18)/t9-,12+,14-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid?
(3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid is sourced from PubChem (CID 134971189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).