ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C21H35NO2 — CID 141124001

IUPACethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)C12CCN3CCCC3CCCCCCC/C=C\C1C2
InChIInChI=1S/C21H35NO2/c1-2-24-20(23)21-14-16-22-15-10-13-19(22)12-9-7-5-3-4-6-8-11-18(21)17-21/h8,11,18-19H,2-7,9-10,12-17H2,1H3/b11-8-
InChIKeyTXLONAZJKVRNPF-FLIBITNWSA-N
MW333.52 g/mol
LogP4.71
Rot. Bonds2

About ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 141124001) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID141124001
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Nameethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)C12CCN3CCCC3CCCCCCC/C=C\C1C2
InChIInChI=1S/C21H35NO2/c1-2-24-20(23)21-14-16-22-15-10-13-19(22)12-9-7-5-3-4-6-8-11-18(21)17-21/h8,11,18-19H,2-7,9-10,12-17H2,1H3/b11-8-
InChIKeyTXLONAZJKVRNPF-FLIBITNWSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.71
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[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 141120164
(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[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 141124001) is ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)C12CCN3CCCC3CCCCCCC/C=C\C1C2.
What is the InChIKey of ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is TXLONAZJKVRNPF-FLIBITNWSA-N. The full InChI is InChI=1S/C21H35NO2/c1-2-24-20(23)21-14-16-22-15-10-13-19(22)12-9-7-5-3-4-6-8-11-18(21)17-21/h8,11,18-19H,2-7,9-10,12-17H2,1H3/b11-8-.
What are the key properties of ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 333.52 g/mol, XLogP of 4.71, 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[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 141124001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).