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

C16H18N2O5 — CID 134971188

IUPACethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate
SMILESCCOC(=O)C1=NO[C@@H]2C(c3ccccc3)=NO[C@@H](OCC)[C@H]12
InChIInChI=1S/C16H18N2O5/c1-3-20-15(19)13-11-14(22-18-13)12(10-8-6-5-7-9-10)17-23-16(11)21-4-2/h5-9,11,14,16H,3-4H2,1-2H3/t11-,14+,16-/m1/s1
InChIKeyKPGIHLGHJOEHRQ-DIOULYMOSA-N
MW318.33 g/mol
LogP1.72
Rot. Bonds5

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

ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate (PubChem CID 134971188) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate
PubChem CID134971188
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Nameethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate
SMILESCCOC(=O)C1=NO[C@@H]2C(c3ccccc3)=NO[C@@H](OCC)[C@H]12
InChIInChI=1S/C16H18N2O5/c1-3-20-15(19)13-11-14(22-18-13)12(10-8-6-5-7-9-10)17-23-16(11)21-4-2/h5-9,11,14,16H,3-4H2,1-2H3/t11-,14+,16-/m1/s1
InChIKeyKPGIHLGHJOEHRQ-DIOULYMOSA-N
XLogP1.72
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate?
The IUPAC name of ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate (CID 134971188) is ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate?
The canonical SMILES for ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate is CCOC(=O)C1=NO[C@@H]2C(c3ccccc3)=NO[C@@H](OCC)[C@H]12.
What is the InChIKey of ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate?
The InChIKey is KPGIHLGHJOEHRQ-DIOULYMOSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-3-20-15(19)13-11-14(22-18-13)12(10-8-6-5-7-9-10)17-23-16(11)21-4-2/h5-9,11,14,16H,3-4H2,1-2H3/t11-,14+,16-/m1/s1.
What are the key properties of ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate?
ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate is sourced from PubChem (CID 134971188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).