ethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate

C17H29NO2 — CID 23565290

IUPACethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate
SMILESCCOC(=O)C=C1C2CC(C(C)(C)C)CC1CN(C)C2
InChIInChI=1S/C17H29NO2/c1-6-20-16(19)9-15-12-7-14(17(2,3)4)8-13(15)11-18(5)10-12/h9,12-14H,6-8,10-11H2,1-5H3/b15-9-
InChIKeySJYNCRQQIYERQQ-DHDCSXOGSA-N
MW279.42 g/mol
LogP3.11
Rot. Bonds2

About ethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate

ethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate (PubChem CID 23565290) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is ethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate
PubChem CID23565290
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Nameethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate
SMILESCCOC(=O)C=C1C2CC(C(C)(C)C)CC1CN(C)C2
InChIInChI=1S/C17H29NO2/c1-6-20-16(19)9-15-12-7-14(17(2,3)4)8-13(15)11-18(5)10-12/h9,12-14H,6-8,10-11H2,1-5H3/b15-9-
InChIKeySJYNCRQQIYERQQ-DHDCSXOGSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.11
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-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate?
The IUPAC name of ethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate (CID 23565290) is ethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate.
What is the SMILES notation for ethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate?
The canonical SMILES for ethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate is CCOC(=O)C=C1C2CC(C(C)(C)C)CC1CN(C)C2.
What is the InChIKey of ethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate?
The InChIKey is SJYNCRQQIYERQQ-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H29NO2/c1-6-20-16(19)9-15-12-7-14(17(2,3)4)8-13(15)11-18(5)10-12/h9,12-14H,6-8,10-11H2,1-5H3/b15-9-.
What are the key properties of ethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate?
ethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate has a molecular weight of 279.42 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate is sourced from PubChem (CID 23565290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).