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

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Related Compounds

2-cyano-2-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid;octane
CID 70450186
ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate
CID 70419314
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
ethyl 2-[2-(2-bromoethyl)-3,4,5-trimethoxyphenyl]-2-cyanoacetate
CID 19887976
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
(1R,5S)-8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 11666273
(2R)-2-amino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 28701279
ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate
CID 15021098
diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate
CID 101161354
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632
(3R)-3-amino-4-cyclohexyl-2-ethoxy-N-(3,4,5-trimethoxyphenyl)butanamide
CID 130340204
ethyl N-[1-[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]piperidin-4-yl]carbamate
CID 47076923

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).