2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid

C12H19NO2 — CID 57374773

IUPAC2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid
SMILESCCC(C(=O)O)=C1CC2CCC(C1)N2C
InChIInChI=1S/C12H19NO2/c1-3-11(12(14)15)8-6-9-4-5-10(7-8)13(9)2/h9-10H,3-7H2,1-2H3,(H,14,15)
InChIKeyXLBZTJXBDDVNLM-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.03
Rot. Bonds2

About 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid (PubChem CID 57374773) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid.

Molecular Properties

Compound Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid
PubChem CID57374773
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid
SMILESCCC(C(=O)O)=C1CC2CCC(C1)N2C
InChIInChI=1S/C12H19NO2/c1-3-11(12(14)15)8-6-9-4-5-10(7-8)13(9)2/h9-10H,3-7H2,1-2H3,(H,14,15)
InChIKeyXLBZTJXBDDVNLM-UHFFFAOYSA-N
XLogP2.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 6338849
(2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid
CID 165441587
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 112680633
8-methyl-8-azabicyclo[3.2.1]octan-3-one;hydrobromide
CID 3057566
2-(8-methyl-8-azabicyclo[4.3.1]decan-10-ylidene)butanoic acid
CID 18670416
(2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid
CID 165441555
[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino] N-ethylcarbamate
CID 557688
3-ethyl-9-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 557465
8-methyl-8-azabicyclo[3.2.1]octane-3-thione
CID 18009150
(5S)-8-methyl-3-methylidene-8-azabicyclo[3.2.1]octane
CID 89337063
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
CID 67915994
(1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 102223358

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid?
The IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid (CID 57374773) is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid.
What is the SMILES notation for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid?
The canonical SMILES for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid is CCC(C(=O)O)=C1CC2CCC(C1)N2C.
What is the InChIKey of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid?
The InChIKey is XLBZTJXBDDVNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-11(12(14)15)8-6-9-4-5-10(7-8)13(9)2/h9-10H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid?
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid has a molecular weight of 209.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid is sourced from PubChem (CID 57374773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).