ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate

C13H15NO3 — CID 69204005

IUPACethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
SMILESCCOC(=O)C1C(N)[C@@H]2O[C@@H]1c1ccccc12
InChIInChI=1S/C13H15NO3/c1-2-16-13(15)9-10(14)12-8-6-4-3-5-7(8)11(9)17-12/h3-6,9-12H,2,14H2,1H3/t9?,10?,11-,12-/m1/s1
InChIKeyHUGRGOHFBGSCIN-KIDURHIOSA-N
MW233.27 g/mol
LogP1.32
Rot. Bonds2

About ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate

ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate (PubChem CID 69204005) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Nameethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
PubChem CID69204005
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
SMILESCCOC(=O)C1C(N)[C@@H]2O[C@@H]1c1ccccc12
InChIInChI=1S/C13H15NO3/c1-2-16-13(15)9-10(14)12-8-6-4-3-5-7(8)11(9)17-12/h3-6,9-12H,2,14H2,1H3/t9?,10?,11-,12-/m1/s1
InChIKeyHUGRGOHFBGSCIN-KIDURHIOSA-N
XLogP1.32
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
The IUPAC name of ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate (CID 69204005) is ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate is CCOC(=O)C1C(N)[C@@H]2O[C@@H]1c1ccccc12.
What is the InChIKey of ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
The InChIKey is HUGRGOHFBGSCIN-KIDURHIOSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-16-13(15)9-10(14)12-8-6-4-3-5-7(8)11(9)17-12/h3-6,9-12H,2,14H2,1H3/t9?,10?,11-,12-/m1/s1.
What are the key properties of ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 69204005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).