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

C13H15NO3 — CID 58646728

IUPACethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](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-/m0/s1
InChIKeyHUGRGOHFBGSCIN-YFKTTZPYSA-N
MW233.27 g/mol
LogP1.32
Rot. Bonds2

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

ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate (PubChem CID 58646728) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Nameethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
PubChem CID58646728
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](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-/m0/s1
InChIKeyHUGRGOHFBGSCIN-YFKTTZPYSA-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 (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate with MolForge

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Related Compounds

ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 69204005
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate
CID 14774128
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate
CID 101451882
ethyl 4H-chromene-4-carboxylate
CID 91620312

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
The IUPAC name of ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate (CID 58646728) is ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate is CCOC(=O)[C@H]1[C@H](N)[C@H]2O[C@@H]1c1ccccc12.
What is the InChIKey of ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
The InChIKey is HUGRGOHFBGSCIN-YFKTTZPYSA-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-/m0/s1.
What are the key properties of ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
ethyl (1S,8S,9S,10S)-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 (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 58646728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).