2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid

C13H21NO2 — CID 82242344

IUPAC2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid
SMILESCC(C)(C)N1C2CCC1CC(=CC(=O)O)C2
InChIInChI=1S/C13H21NO2/c1-13(2,3)14-10-4-5-11(14)7-9(6-10)8-12(15)16/h8,10-11H,4-7H2,1-3H3,(H,15,16)
InChIKeyWJTMCAXFXHJZDB-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.42
Rot. Bonds1

About 2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid

2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid (PubChem CID 82242344) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid.

Molecular Properties

Compound Name2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid
PubChem CID82242344
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid
SMILESCC(C)(C)N1C2CCC1CC(=CC(=O)O)C2
InChIInChI=1S/C13H21NO2/c1-13(2,3)14-10-4-5-11(14)7-9(6-10)8-12(15)16/h8,10-11H,4-7H2,1-3H3,(H,15,16)
InChIKeyWJTMCAXFXHJZDB-UHFFFAOYSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid?
The IUPAC name of 2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid (CID 82242344) is 2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid.
What is the SMILES notation for 2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid?
The canonical SMILES for 2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid is CC(C)(C)N1C2CCC1CC(=CC(=O)O)C2.
What is the InChIKey of 2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid?
The InChIKey is WJTMCAXFXHJZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,3)14-10-4-5-11(14)7-9(6-10)8-12(15)16/h8,10-11H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid?
2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid has a molecular weight of 223.32 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid is sourced from PubChem (CID 82242344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).