ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

C20H33NO2 — CID 141120164

IUPACethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
SMILESCCOC(=O)C12CCN3CCCC3CCCCCC/C=C\C1C2
InChIInChI=1S/C20H33NO2/c1-2-23-19(22)20-13-15-21-14-9-12-18(21)11-8-6-4-3-5-7-10-17(20)16-20/h7,10,17-18H,2-6,8-9,11-16H2,1H3/b10-7-
InChIKeyMSEHATPKXQRVHZ-YFHOEESVSA-N
MW319.49 g/mol
LogP4.32
Rot. Bonds2

About ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (PubChem CID 141120164) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
PubChem CID141120164
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Nameethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
SMILESCCOC(=O)C12CCN3CCCC3CCCCCC/C=C\C1C2
InChIInChI=1S/C20H33NO2/c1-2-23-19(22)20-13-15-21-14-9-12-18(21)11-8-6-4-3-5-7-10-17(20)16-20/h7,10,17-18H,2-6,8-9,11-16H2,1H3/b10-7-
InChIKeyMSEHATPKXQRVHZ-YFHOEESVSA-N
XLogP4.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate
CID 123777186
ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 141124001
(7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 141162381
(7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 141167389

Frequently Asked Questions

What is the IUPAC name of ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (CID 141120164) is ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is CCOC(=O)C12CCN3CCCC3CCCCCC/C=C\C1C2.
What is the InChIKey of ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The InChIKey is MSEHATPKXQRVHZ-YFHOEESVSA-N. The full InChI is InChI=1S/C20H33NO2/c1-2-23-19(22)20-13-15-21-14-9-12-18(21)11-8-6-4-3-5-7-10-17(20)16-20/h7,10,17-18H,2-6,8-9,11-16H2,1H3/b10-7-.
What are the key properties of ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate has a molecular weight of 319.49 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is sourced from PubChem (CID 141120164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).