ethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

C17H23NO2 — CID 58123566

IUPACethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@]1(C)CCN[C@H](C2)[C@H]1C
InChIInChI=1S/C17H23NO2/c1-4-20-16(19)13-6-5-12-10-15-11(2)17(3,7-8-18-15)14(12)9-13/h5-6,9,11,15,18H,4,7-8,10H2,1-3H3/t11-,15-,17-/m1/s1
InChIKeyHDPKSCODYOVFKN-RGYTYGDFSA-N
MW273.38 g/mol
LogP2.68
Rot. Bonds2

About ethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

ethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (PubChem CID 58123566) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
PubChem CID58123566
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@]1(C)CCN[C@H](C2)[C@H]1C
InChIInChI=1S/C17H23NO2/c1-4-20-16(19)13-6-5-12-10-15-11(2)17(3,7-8-18-15)14(12)9-13/h5-6,9,11,15,18H,4,7-8,10H2,1-3H3/t11-,15-,17-/m1/s1
InChIKeyHDPKSCODYOVFKN-RGYTYGDFSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The IUPAC name of ethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (CID 58123566) is ethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.
What is the SMILES notation for ethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The canonical SMILES for ethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is CCOC(=O)c1ccc2c(c1)[C@]1(C)CCN[C@H](C2)[C@H]1C.
What is the InChIKey of ethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The InChIKey is HDPKSCODYOVFKN-RGYTYGDFSA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-20-16(19)13-6-5-12-10-15-11(2)17(3,7-8-18-15)14(12)9-13/h5-6,9,11,15,18H,4,7-8,10H2,1-3H3/t11-,15-,17-/m1/s1.
What are the key properties of ethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
ethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 58123566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).