methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate

C14H13NO5 — CID 11129519

IUPACmethyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]2O[C@H]1[C@H]1N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C14H13NO5/c1-17-13(16)11-9-8-10(14(19-9)20-11)18-12(15-8)7-5-3-2-4-6-7/h2-6,8-11,14H,1H3/t8-,9+,10-,11-,14+/m1/s1
InChIKeyIVEXBTGSZACMAL-UKRLYRRISA-N
MW275.26 g/mol
LogP0.50
Rot. Bonds2

About methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate

methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate (PubChem CID 11129519) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate
PubChem CID11129519
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namemethyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]2O[C@H]1[C@H]1N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C14H13NO5/c1-17-13(16)11-9-8-10(14(19-9)20-11)18-12(15-8)7-5-3-2-4-6-7/h2-6,8-11,14H,1H3/t8-,9+,10-,11-,14+/m1/s1
InChIKeyIVEXBTGSZACMAL-UKRLYRRISA-N
XLogP0.50
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate?
The IUPAC name of methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate (CID 11129519) is methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate.
What is the SMILES notation for methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate?
The canonical SMILES for methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate is COC(=O)[C@@H]1O[C@@H]2O[C@H]1[C@H]1N=C(c3ccccc3)O[C@@H]21.
What is the InChIKey of methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate?
The InChIKey is IVEXBTGSZACMAL-UKRLYRRISA-N. The full InChI is InChI=1S/C14H13NO5/c1-17-13(16)11-9-8-10(14(19-9)20-11)18-12(15-8)7-5-3-2-4-6-7/h2-6,8-11,14H,1H3/t8-,9+,10-,11-,14+/m1/s1.
What are the key properties of methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate?
methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6R,7S,9R)-4-phenyl-5,8,10-trioxa-3-azatricyclo[5.2.1.02,6]dec-3-ene-9-carboxylate is sourced from PubChem (CID 11129519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).