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

C12H19NO2 — CID 10242194

IUPACethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C12H19NO2/c1-3-15-12(14)8-9-6-10-4-5-11(7-9)13(10)2/h8,10-11H,3-7H2,1-2H3/b9-8-/t10-,11+/m0/s1
InChIKeySQNOQCVPMVYWBB-DOSOYNOZSA-N
MW209.29 g/mol
LogP1.73
Rot. Bonds2

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

ethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate (PubChem CID 10242194) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate
PubChem CID10242194
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C12H19NO2/c1-3-15-12(14)8-9-6-10-4-5-11(7-9)13(10)2/h8,10-11H,3-7H2,1-2H3/b9-8-/t10-,11+/m0/s1
InChIKeySQNOQCVPMVYWBB-DOSOYNOZSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

6,7-Dehydro-3-tigloyloxytropane
CID 129846299
Ethyl 2-(1-methylpiperidin-4-ylidene)acetate
CID 274828
methyl 2-[(3Z)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]acetate
CID 165891940
ethyl 2-[(3Z)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]acetate
CID 165894263
Acetic acid, (8-methyl-8-azabicyclo[3.2.1]oct-3-ylidene)-, ethyl ester
CID 401881
Methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetate
CID 13670649
2-(8-Methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid
CID 13670650
Ethyl 1-n-butyl-4-piperidylideneacetate
CID 18695618
ethyl (2E)-2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate
CID 19370571
Ethyl 2-(1-azabicyclo[3.2.1]octan-3-ylidene)acetate
CID 53885757
tert-butyl (5S)-3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 57581794
(1-Tert-butyl-piperidin-4-ylidene)-acetic acid ethyl ester
CID 57733375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate?
The IUPAC name of ethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate (CID 10242194) is ethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate.
What is the SMILES notation for ethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate?
The canonical SMILES for ethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate is CCOC(=O)/C=C1\C[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of ethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate?
The InChIKey is SQNOQCVPMVYWBB-DOSOYNOZSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-15-12(14)8-9-6-10-4-5-11(7-9)13(10)2/h8,10-11H,3-7H2,1-2H3/b9-8-/t10-,11+/m0/s1.
What are the key properties of ethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate?
ethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate has a molecular weight of 209.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]acetate is sourced from PubChem (CID 10242194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).