ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate

C21H28N2O5 — CID 70419860

IUPACethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate
SMILESCCOC(=O)C(C#N)C1CC2CCC(C1)N2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H28N2O5/c1-5-28-21(24)17(12-22)13-8-14-6-7-15(9-13)23(14)16-10-18(25-2)20(27-4)19(11-16)26-3/h10-11,13-15,17H,5-9H2,1-4H3
InChIKeyDJTBWKFUMNPSLZ-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.16
Rot. Bonds7

About ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate

ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate (PubChem CID 70419860) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate
PubChem CID70419860
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nameethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate
SMILESCCOC(=O)C(C#N)C1CC2CCC(C1)N2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H28N2O5/c1-5-28-21(24)17(12-22)13-8-14-6-7-15(9-13)23(14)16-10-18(25-2)20(27-4)19(11-16)26-3/h10-11,13-15,17H,5-9H2,1-4H3
InChIKeyDJTBWKFUMNPSLZ-UHFFFAOYSA-N
XLogP3.16
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The IUPAC name of ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate (CID 70419860) is ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate is CCOC(=O)C(C#N)C1CC2CCC(C1)N2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The InChIKey is DJTBWKFUMNPSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-5-28-21(24)17(12-22)13-8-14-6-7-15(9-13)23(14)16-10-18(25-2)20(27-4)19(11-16)26-3/h10-11,13-15,17H,5-9H2,1-4H3.
What are the key properties of ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate?
ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate has a molecular weight of 388.46 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate is sourced from PubChem (CID 70419860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).