ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate

C14H23NO2 — CID 59039716

IUPACethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate
SMILESCCOC(=O)C=C1C2CCC(C)C1CN(C)C2
InChIInChI=1S/C14H23NO2/c1-4-17-14(16)7-12-11-6-5-10(2)13(12)9-15(3)8-11/h7,10-11,13H,4-6,8-9H2,1-3H3
InChIKeyUTNXDSYCCNFDER-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.08
Rot. Bonds2

About ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate

ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate (PubChem CID 59039716) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate
PubChem CID59039716
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate
SMILESCCOC(=O)C=C1C2CCC(C)C1CN(C)C2
InChIInChI=1S/C14H23NO2/c1-4-17-14(16)7-12-11-6-5-10(2)13(12)9-15(3)8-11/h7,10-11,13H,4-6,8-9H2,1-3H3
InChIKeyUTNXDSYCCNFDER-UHFFFAOYSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate?
The IUPAC name of ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate (CID 59039716) is ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate.
What is the SMILES notation for ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate?
The canonical SMILES for ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate is CCOC(=O)C=C1C2CCC(C)C1CN(C)C2.
What is the InChIKey of ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate?
The InChIKey is UTNXDSYCCNFDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-4-17-14(16)7-12-11-6-5-10(2)13(12)9-15(3)8-11/h7,10-11,13H,4-6,8-9H2,1-3H3.
What are the key properties of ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate?
ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate has a molecular weight of 237.34 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate is sourced from PubChem (CID 59039716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).