ethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate

C12H19NO2 — CID 11789034

IUPACethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate
SMILESCCOC(=O)/C=C1/[C@@H]2CC[C@H]1CN(C)C2
InChIInChI=1S/C12H19NO2/c1-3-15-12(14)6-11-9-4-5-10(11)8-13(2)7-9/h6,9-10H,3-5,7-8H2,1-2H3/b11-6-/t9-,10+/m1/s1
InChIKeyYUVJOJVYQSRZQA-YMQLOLIISA-N
MW209.29 g/mol
LogP1.45
Rot. Bonds2

About ethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate

ethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate (PubChem CID 11789034) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate
PubChem CID11789034
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate
SMILESCCOC(=O)/C=C1/[C@@H]2CC[C@H]1CN(C)C2
InChIInChI=1S/C12H19NO2/c1-3-15-12(14)6-11-9-4-5-10(11)8-13(2)7-9/h6,9-10H,3-5,7-8H2,1-2H3/b11-6-/t9-,10+/m1/s1
InChIKeyYUVJOJVYQSRZQA-YMQLOLIISA-N
XLogP1.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.45
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-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate?
The IUPAC name of ethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate (CID 11789034) is ethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate.
What is the SMILES notation for ethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate?
The canonical SMILES for ethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate is CCOC(=O)/C=C1/[C@@H]2CC[C@H]1CN(C)C2.
What is the InChIKey of ethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate?
The InChIKey is YUVJOJVYQSRZQA-YMQLOLIISA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-15-12(14)6-11-9-4-5-10(11)8-13(2)7-9/h6,9-10H,3-5,7-8H2,1-2H3/b11-6-/t9-,10+/m1/s1.
What are the key properties of ethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate?
ethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate has a molecular weight of 209.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-ylidene]acetate is sourced from PubChem (CID 11789034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).